REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1r8x_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGLPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VMSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPSFDNW VIEEANWLTL DKDVLSGDGF DAVICLGNSF AHLPDCKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPXXXXX XXXGFSKFRL SYYPHCLASF DATA SEQUENCE TELVRAAFGG RCQHSVLGDF KPYKPGQAYV PCYFIHVLKK TD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 D N 3.504 123.911 120.400 0.012 0.000 2.892 2 D HA 0.229 4.869 4.640 -0.000 0.000 0.229 2 D C 1.474 177.786 176.300 0.021 0.000 1.202 2 D CA 1.130 55.139 54.000 0.015 0.000 1.180 2 D CB -0.166 40.642 40.800 0.012 0.000 1.200 2 D HN 0.957 nan 8.370 nan 0.000 0.442 3 S N -0.303 115.413 115.700 0.027 0.000 3.184 3 S HA 0.091 4.561 4.470 -0.000 0.000 0.264 3 S C 0.873 175.499 174.600 0.043 0.000 1.503 3 S CA 0.508 58.730 58.200 0.036 0.000 1.116 3 S CB 0.524 63.752 63.200 0.048 0.000 0.793 3 S HN 0.132 nan 8.310 nan 0.000 0.469 4 V N 0.227 120.178 119.914 0.062 0.000 5.399 4 V HA 0.116 4.236 4.120 -0.000 0.000 0.566 4 V C -0.717 175.438 176.094 0.101 0.000 1.686 4 V CA -0.820 61.523 62.300 0.072 0.000 2.951 4 V CB -1.132 30.716 31.823 0.043 0.000 0.345 4 V HN 0.794 nan 8.190 nan 0.000 0.526 5 Y N 2.289 122.589 120.300 -0.001 0.000 3.199 5 Y HA -0.020 4.530 4.550 -0.000 0.000 0.352 5 Y C 0.817 176.715 175.900 -0.004 0.000 1.257 5 Y CA 1.450 59.548 58.100 -0.003 0.000 1.562 5 Y CB 0.313 38.771 38.460 -0.003 0.000 1.186 5 Y HN 0.493 nan 8.280 nan 0.000 0.628 6 R N 2.208 122.604 120.500 -0.173 0.000 2.668 6 R HA 0.161 4.501 4.340 -0.000 0.000 0.272 6 R C 0.565 176.773 176.300 -0.153 0.000 1.019 6 R CA 0.150 56.207 56.100 -0.072 0.000 0.894 6 R CB 1.741 31.988 30.300 -0.089 0.000 1.228 6 R HN 0.793 nan 8.270 nan 0.000 0.460 7 T N -0.944 113.589 114.554 -0.036 0.000 3.043 7 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 7 T C 0.628 175.282 174.700 -0.075 0.000 1.094 7 T CA 0.335 62.416 62.100 -0.031 0.000 1.127 7 T CB -0.038 68.847 68.868 0.029 0.000 0.905 7 T HN 0.673 nan 8.240 nan 0.000 0.490 8 R N -0.176 120.275 120.500 -0.082 0.000 2.710 8 R HA 0.671 5.011 4.340 -0.000 0.000 0.270 8 R C -1.392 174.857 176.300 -0.085 0.000 1.021 8 R CA -0.835 55.214 56.100 -0.086 0.000 0.889 8 R CB 0.926 31.181 30.300 -0.075 0.000 1.243 8 R HN -0.073 nan 8.270 nan 0.000 0.464 9 S N 1.186 116.839 115.700 -0.079 0.000 2.603 9 S HA 0.251 4.721 4.470 -0.000 0.000 0.268 9 S C 0.347 174.911 174.600 -0.060 0.000 1.317 9 S CA -0.783 57.378 58.200 -0.066 0.000 1.012 9 S CB 0.381 63.546 63.200 -0.059 0.000 0.926 9 S HN 0.350 nan 8.310 nan 0.000 0.539 10 L N 2.240 123.438 121.223 -0.041 0.000 2.534 10 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 10 L C 1.469 178.319 176.870 -0.032 0.000 1.178 10 L CA 0.559 55.383 54.840 -0.027 0.000 0.907 10 L CB -0.384 41.678 42.059 0.005 0.000 1.164 10 L HN 1.118 nan 8.230 nan 0.000 0.482 11 G N 2.405 111.179 108.800 -0.044 0.000 2.201 11 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.212 11 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.212 11 G C 0.016 174.884 174.900 -0.053 0.000 0.994 11 G CA -0.037 45.038 45.100 -0.042 0.000 0.644 11 G HN 0.626 nan 8.290 nan 0.000 0.508 12 V N -1.412 118.464 119.914 -0.063 0.000 3.234 12 V HA 1.004 5.124 4.120 -0.000 0.000 0.317 12 V C 0.336 176.388 176.094 -0.070 0.000 1.081 12 V CA -0.190 62.073 62.300 -0.062 0.000 1.037 12 V CB 1.711 33.499 31.823 -0.058 0.000 1.148 12 V HN 1.957 nan 8.190 nan 0.000 0.453 13 A N 0.603 123.385 122.820 -0.062 0.000 2.486 13 A HA 0.992 5.312 4.320 -0.000 0.000 0.300 13 A C -0.375 177.176 177.584 -0.055 0.000 1.048 13 A CA -0.263 51.736 52.037 -0.063 0.000 0.696 13 A CB 1.551 20.515 19.000 -0.060 0.000 1.278 13 A HN 2.256 nan 8.150 nan 0.000 0.405 14 A N 0.954 123.742 122.820 -0.053 0.000 2.374 14 A HA 0.698 5.018 4.320 -0.000 0.000 0.317 14 A C 0.329 177.888 177.584 -0.041 0.000 1.094 14 A CA -0.365 51.645 52.037 -0.045 0.000 0.765 14 A CB 0.856 19.831 19.000 -0.042 0.000 1.268 14 A HN 0.857 nan 8.150 nan 0.000 0.438 15 E N 1.527 121.705 120.200 -0.036 0.000 2.051 15 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 15 E C 1.804 178.386 176.600 -0.031 0.000 0.991 15 E CA 1.749 58.128 56.400 -0.034 0.000 0.799 15 E CB -0.058 29.623 29.700 -0.032 0.000 0.748 15 E HN 0.830 nan 8.360 nan 0.000 0.449 16 G N -0.076 108.707 108.800 -0.027 0.000 2.776 16 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 16 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 16 G C 0.148 175.033 174.900 -0.025 0.000 1.145 16 G CA 0.106 45.192 45.100 -0.024 0.000 0.791 16 G HN 0.009 nan 8.290 nan 0.000 0.530 17 L N 0.776 121.981 121.223 -0.030 0.000 2.386 17 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 17 L C -2.255 174.592 176.870 -0.038 0.000 0.993 17 L CA -2.102 52.718 54.840 -0.033 0.000 0.819 17 L CB 2.560 44.595 42.059 -0.040 0.000 1.294 17 L HN -0.123 nan 8.230 nan 0.000 0.414 18 P HA 0.132 nan 4.420 nan 0.000 0.271 18 P C -1.128 176.137 177.300 -0.058 0.000 1.218 18 P CA -0.382 62.697 63.100 -0.035 0.000 0.780 18 P CB 0.580 32.268 31.700 -0.020 0.000 0.901 19 D N 2.389 122.754 120.400 -0.059 0.000 2.341 19 D HA 0.001 4.641 4.640 -0.000 0.000 0.245 19 D C 1.351 177.569 176.300 -0.135 0.000 1.106 19 D CA -0.073 53.874 54.000 -0.088 0.000 0.905 19 D CB 0.473 41.232 40.800 -0.069 0.000 1.202 19 D HN 0.302 nan 8.370 nan 0.000 0.426 20 Q N 1.035 120.698 119.800 -0.229 0.000 2.741 20 Q HA -0.310 4.030 4.340 -0.000 0.000 0.469 20 Q C 0.690 176.324 176.000 -0.610 0.000 0.526 20 Q CA 2.156 57.664 55.803 -0.492 0.000 1.025 20 Q CB -1.107 27.404 28.738 -0.378 0.000 1.575 20 Q HN 0.749 nan 8.270 nan 0.000 1.119 21 Y N -1.115 119.163 120.300 -0.036 0.000 2.716 21 Y HA 0.564 5.114 4.550 -0.000 0.000 0.260 21 Y C 1.157 177.043 175.900 -0.023 0.000 1.141 21 Y CA 0.283 58.364 58.100 -0.031 0.000 1.168 21 Y CB 0.417 38.848 38.460 -0.048 0.000 1.189 21 Y HN 0.371 nan 8.280 nan 0.000 0.549 22 A N -0.564 122.300 122.820 0.074 0.000 2.067 22 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 22 A C 1.363 178.993 177.584 0.076 0.000 1.156 22 A CA 1.432 53.511 52.037 0.070 0.000 0.683 22 A CB -0.075 18.946 19.000 0.035 0.000 0.808 22 A HN 0.255 nan 8.150 nan 0.000 0.455 23 D N -0.423 120.014 120.400 0.062 0.000 2.339 23 D HA 0.204 4.844 4.640 -0.000 0.000 0.217 23 D C 1.250 177.593 176.300 0.072 0.000 1.050 23 D CA 0.637 54.672 54.000 0.059 0.000 0.856 23 D CB 0.070 40.892 40.800 0.037 0.000 0.922 23 D HN 0.391 nan 8.370 nan 0.000 0.518 24 G N 0.088 108.944 108.800 0.093 0.000 2.570 24 G HA2 0.035 3.995 3.960 -0.000 0.000 0.276 24 G HA3 0.035 3.995 3.960 -0.000 0.000 0.276 24 G C 0.844 175.793 174.900 0.083 0.000 1.346 24 G CA -0.239 44.917 45.100 0.094 0.000 1.034 24 G HN 0.096 nan 8.290 nan 0.000 0.512 25 E N -1.051 119.196 120.200 0.079 0.000 2.042 25 E HA 0.083 4.433 4.350 -0.000 0.000 0.189 25 E C 2.676 179.336 176.600 0.099 0.000 0.974 25 E CA 0.933 57.385 56.400 0.087 0.000 0.806 25 E CB -0.215 29.539 29.700 0.090 0.000 0.769 25 E HN 0.426 nan 8.360 nan 0.000 0.451 26 A N 1.209 124.086 122.820 0.094 0.000 1.940 26 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 26 A C 2.392 180.009 177.584 0.055 0.000 1.176 26 A CA 1.901 54.007 52.037 0.114 0.000 0.631 26 A CB -0.923 18.133 19.000 0.093 0.000 0.814 26 A HN 0.412 nan 8.150 nan 0.000 0.446 27 A N -0.249 122.599 122.820 0.046 0.000 1.933 27 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 27 A C 2.258 179.959 177.584 0.195 0.000 1.175 27 A CA 1.441 53.537 52.037 0.098 0.000 0.628 27 A CB -0.424 18.624 19.000 0.080 0.000 0.814 27 A HN 0.533 nan 8.150 nan 0.000 0.444 28 R N -0.430 120.140 120.500 0.118 0.000 2.115 28 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 28 R C 1.995 178.323 176.300 0.047 0.000 1.100 28 R CA 1.424 57.578 56.100 0.090 0.000 0.980 28 R CB -0.636 29.709 30.300 0.076 0.000 0.875 28 R HN 0.487 nan 8.270 nan 0.000 0.445 29 V N -0.482 119.457 119.914 0.041 0.000 2.427 29 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 29 V C 1.959 177.904 176.094 -0.248 0.000 1.051 29 V CA 1.401 63.705 62.300 0.007 0.000 1.048 29 V CB -0.730 31.195 31.823 0.170 0.000 0.666 29 V HN 0.439 nan 8.190 nan 0.000 0.456 30 W N 0.881 121.753 121.300 -0.713 0.000 2.467 30 W HA -0.080 4.580 4.660 -0.000 0.000 0.275 30 W C 2.285 178.584 176.519 -0.367 0.000 1.239 30 W CA 1.227 57.962 57.345 -1.018 0.000 1.266 30 W CB -0.042 28.818 29.460 -1.000 0.000 1.112 30 W HN 0.195 nan 8.180 nan 0.000 0.576 31 Q N 0.337 119.988 119.800 -0.248 0.000 2.167 31 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 31 Q C 2.284 178.053 176.000 -0.385 0.000 0.970 31 Q CA 1.808 57.371 55.803 -0.399 0.000 0.855 31 Q CB -0.395 28.298 28.738 -0.074 0.000 0.911 31 Q HN 0.386 nan 8.270 nan 0.000 0.438 32 L N -0.615 120.472 121.223 -0.228 0.000 2.046 32 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 32 L C 2.333 179.092 176.870 -0.185 0.000 1.077 32 L CA 1.397 56.142 54.840 -0.158 0.000 0.747 32 L CB -0.582 41.453 42.059 -0.040 0.000 0.896 32 L HN 0.355 nan 8.230 nan 0.000 0.432 33 Y N 1.660 121.726 120.300 -0.389 0.000 2.200 33 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 33 Y C 2.438 178.115 175.900 -0.372 0.000 1.137 33 Y CA 1.842 59.759 58.100 -0.305 0.000 1.163 33 Y CB -0.199 38.091 38.460 -0.283 0.000 0.988 33 Y HN 0.189 nan 8.280 nan 0.000 0.518 34 I N -2.010 118.131 120.570 -0.714 0.000 2.928 34 I HA 0.167 4.337 4.170 -0.000 0.000 0.266 34 I C 2.006 177.779 176.117 -0.572 0.000 1.234 34 I CA 1.312 62.169 61.300 -0.739 0.000 1.483 34 I CB -0.745 36.778 38.000 -0.796 0.000 1.097 34 I HN 0.213 nan 8.210 nan 0.000 0.455 35 G N 0.630 109.123 108.800 -0.511 0.000 2.985 35 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.209 35 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.209 35 G C 0.472 175.190 174.900 -0.303 0.000 1.165 35 G CA 0.047 44.898 45.100 -0.414 0.000 0.776 35 G HN 0.318 nan 8.290 nan 0.000 0.541 36 D N 1.648 121.861 120.400 -0.311 0.000 2.977 36 D HA 0.061 4.701 4.640 -0.000 0.000 0.241 36 D C 1.117 177.307 176.300 -0.182 0.000 1.206 36 D CA 0.149 54.025 54.000 -0.207 0.000 0.902 36 D CB -0.475 40.215 40.800 -0.183 0.000 1.131 36 D HN 0.204 nan 8.370 nan 0.000 0.447 37 T N -3.037 111.382 114.554 -0.225 0.000 3.516 37 T HA 0.369 4.719 4.350 -0.000 0.000 0.245 37 T C 1.153 175.806 174.700 -0.078 0.000 1.077 37 T CA -0.684 61.243 62.100 -0.288 0.000 1.222 37 T CB 0.547 69.012 68.868 -0.672 0.000 1.045 37 T HN -0.021 nan 8.240 nan 0.000 0.585 38 R N 1.022 121.536 120.500 0.024 0.000 2.074 38 R HA 0.185 4.525 4.340 -0.000 0.000 0.218 38 R C 0.474 176.853 176.300 0.131 0.000 1.137 38 R CA 0.474 56.607 56.100 0.055 0.000 0.998 38 R CB 0.219 30.528 30.300 0.015 0.000 0.895 38 R HN 0.381 nan 8.270 nan 0.000 0.442 39 S N 2.321 118.105 115.700 0.139 0.000 2.494 39 S HA 0.179 4.649 4.470 -0.000 0.000 0.312 39 S C -0.121 174.614 174.600 0.225 0.000 1.121 39 S CA -0.382 57.905 58.200 0.144 0.000 1.068 39 S CB 0.721 63.977 63.200 0.093 0.000 1.141 39 S HN 0.190 nan 8.310 nan 0.000 0.527 40 R N 2.697 123.343 120.500 0.244 0.000 2.491 40 R HA 0.122 4.462 4.340 -0.000 0.000 0.283 40 R C 0.471 176.772 176.300 0.001 0.000 1.072 40 R CA -0.165 55.961 56.100 0.042 0.000 1.048 40 R CB 0.348 30.701 30.300 0.089 0.000 0.983 40 R HN 0.676 nan 8.270 nan 0.000 0.450 41 T N 1.558 116.096 114.554 -0.027 0.000 2.919 41 T HA 0.180 4.530 4.350 -0.000 0.000 0.302 41 T C 1.334 176.039 174.700 0.008 0.000 1.031 41 T CA -0.216 61.897 62.100 0.022 0.000 1.127 41 T CB 1.641 70.534 68.868 0.042 0.000 0.952 41 T HN 0.669 nan 8.240 nan 0.000 0.540 42 A N 2.213 125.027 122.820 -0.010 0.000 1.930 42 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 42 A C 2.171 179.713 177.584 -0.069 0.000 1.175 42 A CA 1.388 53.402 52.037 -0.039 0.000 0.627 42 A CB -0.839 18.146 19.000 -0.025 0.000 0.815 42 A HN 0.910 nan 8.150 nan 0.000 0.443 43 E N -1.179 118.989 120.200 -0.054 0.000 2.085 43 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 43 E C 1.763 178.195 176.600 -0.281 0.000 0.994 43 E CA 1.780 58.120 56.400 -0.101 0.000 0.801 43 E CB -0.508 29.182 29.700 -0.017 0.000 0.743 43 E HN 0.864 nan 8.360 nan 0.000 0.453 44 Y N 1.133 121.189 120.300 -0.405 0.000 2.184 44 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 44 Y C 2.287 178.063 175.900 -0.206 0.000 1.129 44 Y CA 1.724 59.501 58.100 -0.539 0.000 1.144 44 Y CB -0.004 38.364 38.460 -0.153 0.000 0.995 44 Y HN -0.099 nan 8.280 nan 0.000 0.513 45 K N 0.973 121.091 120.400 -0.470 0.000 2.015 45 K HA -0.276 4.044 4.320 -0.000 0.000 0.216 45 K C 2.267 178.688 176.600 -0.298 0.000 1.052 45 K CA 1.927 57.949 56.287 -0.442 0.000 0.937 45 K CB -0.709 31.646 32.500 -0.242 0.000 0.719 45 K HN 0.442 nan 8.250 nan 0.000 0.446 46 A N 0.546 123.252 122.820 -0.190 0.000 1.903 46 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 46 A C 2.056 179.577 177.584 -0.105 0.000 1.191 46 A CA 1.982 53.947 52.037 -0.120 0.000 0.638 46 A CB -1.329 17.626 19.000 -0.075 0.000 0.823 46 A HN 0.816 nan 8.150 nan 0.000 0.451 47 W N 0.024 121.126 121.300 -0.330 0.000 2.407 47 W HA -0.001 4.659 4.660 -0.000 0.000 0.305 47 W C 1.747 178.165 176.519 -0.168 0.000 1.196 47 W CA 1.522 58.709 57.345 -0.263 0.000 1.311 47 W CB -0.394 28.809 29.460 -0.428 0.000 1.135 47 W HN 0.283 nan 8.180 nan 0.000 0.514 48 L N 0.828 121.735 121.223 -0.527 0.000 2.023 48 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 48 L C 2.403 178.946 176.870 -0.544 0.000 1.073 48 L CA 1.889 56.225 54.840 -0.840 0.000 0.745 48 L CB -1.217 40.583 42.059 -0.432 0.000 0.900 48 L HN 0.096 nan 8.230 nan 0.000 0.435 49 L N -0.243 120.755 121.223 -0.374 0.000 2.137 49 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 49 L C 2.276 179.073 176.870 -0.121 0.000 1.085 49 L CA 1.616 56.343 54.840 -0.188 0.000 0.760 49 L CB -1.360 40.627 42.059 -0.119 0.000 0.893 49 L HN 0.573 nan 8.230 nan 0.000 0.434 50 G N -1.153 107.532 108.800 -0.191 0.000 2.683 50 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.213 50 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.213 50 G C 1.476 176.283 174.900 -0.155 0.000 1.142 50 G CA -0.060 44.963 45.100 -0.128 0.000 0.793 50 G HN 0.190 nan 8.290 nan 0.000 0.534 51 L N 0.395 121.417 121.223 -0.335 0.000 2.068 51 L HA 0.289 4.629 4.340 -0.000 0.000 0.204 51 L C 2.617 179.468 176.870 -0.031 0.000 1.076 51 L CA 1.243 55.924 54.840 -0.264 0.000 0.753 51 L CB -0.377 41.297 42.059 -0.642 0.000 0.910 51 L HN 0.149 nan 8.230 nan 0.000 0.439 52 L N -0.897 120.264 121.223 -0.102 0.000 2.017 52 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 52 L C 2.733 179.706 176.870 0.171 0.000 1.073 52 L CA 1.358 56.227 54.840 0.049 0.000 0.745 52 L CB -0.603 41.458 42.059 0.003 0.000 0.894 52 L HN 0.177 nan 8.230 nan 0.000 0.432 53 R N -0.094 120.490 120.500 0.141 0.000 2.081 53 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 53 R C 2.371 178.708 176.300 0.062 0.000 1.131 53 R CA 1.530 57.695 56.100 0.107 0.000 0.960 53 R CB -0.387 29.950 30.300 0.062 0.000 0.856 53 R HN 0.403 nan 8.270 nan 0.000 0.436 54 Q N 0.281 120.103 119.800 0.036 0.000 2.197 54 Q HA -0.223 4.117 4.340 -0.000 0.000 0.207 54 Q C 0.479 176.405 176.000 -0.124 0.000 0.984 54 Q CA 1.822 57.598 55.803 -0.045 0.000 0.869 54 Q CB 0.012 28.710 28.738 -0.067 0.000 0.906 54 Q HN 0.545 nan 8.270 nan 0.000 0.426 55 H N -1.456 117.627 119.070 0.022 0.000 2.505 55 H HA 0.315 4.871 4.556 -0.000 0.000 0.289 55 H C 0.593 175.952 175.328 0.052 0.000 1.052 55 H CA 0.449 56.519 56.048 0.037 0.000 1.156 55 H CB 0.819 30.607 29.762 0.043 0.000 1.507 55 H HN 0.461 nan 8.280 nan 0.000 0.548 56 G N 0.729 109.609 108.800 0.133 0.000 2.305 56 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.287 56 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.287 56 G C -0.029 174.965 174.900 0.156 0.000 1.036 56 G CA 0.328 45.493 45.100 0.109 0.000 0.887 56 G HN 0.466 nan 8.290 nan 0.000 0.505 57 C N -0.774 118.652 119.300 0.211 0.000 2.415 57 C HA 0.605 5.065 4.460 -0.000 0.000 0.369 57 C C 1.322 176.524 174.990 0.354 0.000 1.279 57 C CA 0.322 59.487 59.018 0.246 0.000 1.886 57 C CB 0.497 28.362 27.740 0.209 0.000 2.468 57 C HN 0.665 nan 8.230 nan 0.000 0.553 58 H N 0.794 119.982 119.070 0.195 0.000 2.926 58 H HA 0.257 4.813 4.556 -0.000 0.000 0.249 58 H C 1.045 176.521 175.328 0.246 0.000 0.963 58 H CA -0.070 56.090 56.048 0.186 0.000 1.158 58 H CB 0.257 30.028 29.762 0.015 0.000 1.445 58 H HN 0.586 nan 8.280 nan 0.000 0.452 59 R N 2.013 122.665 120.500 0.254 0.000 2.220 59 R HA 0.352 4.692 4.340 -0.000 0.000 0.340 59 R C -1.309 175.211 176.300 0.367 0.000 1.076 59 R CA -0.218 56.025 56.100 0.238 0.000 0.920 59 R CB 0.666 31.071 30.300 0.174 0.000 1.062 59 R HN 0.180 nan 8.270 nan 0.000 0.469 60 V N 5.882 125.980 119.914 0.306 0.000 2.680 60 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 60 V C -1.595 174.478 176.094 -0.035 0.000 1.052 60 V CA -1.060 61.343 62.300 0.172 0.000 0.908 60 V CB 1.942 33.759 31.823 -0.010 0.000 1.001 60 V HN 0.661 nan 8.190 nan 0.000 0.431 61 L N 4.707 125.683 121.223 -0.412 0.000 2.322 61 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 61 L C -0.781 175.942 176.870 -0.246 0.000 1.014 61 L CA 0.157 54.615 54.840 -0.636 0.000 0.815 61 L CB 1.595 42.867 42.059 -1.311 0.000 1.247 61 L HN 0.847 nan 8.230 nan 0.000 0.421 62 D N 4.528 124.860 120.400 -0.113 0.000 2.454 62 D HA 0.255 4.895 4.640 -0.000 0.000 0.225 62 D C -0.860 175.462 176.300 0.037 0.000 1.081 62 D CA -0.144 53.856 54.000 0.000 0.000 0.864 62 D CB 1.118 41.951 40.800 0.054 0.000 1.040 62 D HN 0.331 nan 8.370 nan 0.000 0.517 63 V N 2.710 122.677 119.914 0.087 0.000 2.732 63 V HA 0.522 4.641 4.120 -0.000 0.000 0.297 63 V C 0.646 176.867 176.094 0.211 0.000 1.060 63 V CA -0.180 62.219 62.300 0.165 0.000 1.038 63 V CB 1.066 33.087 31.823 0.330 0.000 1.003 63 V HN 0.879 nan 8.190 nan 0.000 0.481 64 A N 3.010 125.875 122.820 0.076 0.000 2.183 64 A HA -0.208 4.112 4.320 -0.000 0.000 0.278 64 A C 1.140 178.803 177.584 0.132 0.000 1.404 64 A CA 0.718 52.800 52.037 0.074 0.000 0.737 64 A CB -1.729 17.461 19.000 0.317 0.000 1.172 64 A HN 1.921 nan 8.150 nan 0.000 0.338 65 C N 0.672 120.023 119.300 0.086 0.000 2.791 65 C HA 0.579 5.039 4.460 -0.000 0.000 0.288 65 C C 2.119 177.182 174.990 0.123 0.000 1.271 65 C CA 1.144 60.233 59.018 0.118 0.000 1.726 65 C CB -0.930 26.881 27.740 0.119 0.000 2.145 65 C HN 2.842 nan 8.230 nan 0.000 0.572 66 G N 1.682 110.543 108.800 0.102 0.000 2.527 66 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.268 66 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.268 66 G C 0.859 175.830 174.900 0.119 0.000 1.175 66 G CA 1.583 46.747 45.100 0.107 0.000 0.962 66 G HN 1.198 nan 8.290 nan 0.000 0.560 67 T N -0.892 113.723 114.554 0.102 0.000 3.085 67 T HA 0.408 4.758 4.350 -0.000 0.000 0.263 67 T C 2.328 177.142 174.700 0.191 0.000 1.127 67 T CA 1.676 63.863 62.100 0.145 0.000 1.103 67 T CB 0.104 68.990 68.868 0.029 0.000 0.921 67 T HN 2.768 nan 8.240 nan 0.000 0.510 68 G N 0.781 109.692 108.800 0.184 0.000 2.131 68 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.201 68 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.201 68 G C 0.766 175.791 174.900 0.208 0.000 1.000 68 G CA 0.143 45.422 45.100 0.299 0.000 0.680 68 G HN 0.754 nan 8.290 nan 0.000 0.514 69 V N -1.218 118.754 119.914 0.096 0.000 2.244 69 V HA -0.093 4.027 4.120 -0.000 0.000 0.244 69 V C 2.420 178.617 176.094 0.172 0.000 1.042 69 V CA 2.344 64.689 62.300 0.074 0.000 1.006 69 V CB -0.677 31.053 31.823 -0.155 0.000 0.641 69 V HN 0.264 nan 8.190 nan 0.000 0.446 70 D N 0.728 121.265 120.400 0.228 0.000 2.149 70 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 70 D C 2.413 178.745 176.300 0.054 0.000 1.001 70 D CA 2.065 56.196 54.000 0.219 0.000 0.849 70 D CB -0.409 40.517 40.800 0.209 0.000 0.939 70 D HN 0.490 nan 8.370 nan 0.000 0.449 71 S N 0.067 115.794 115.700 0.044 0.000 2.368 71 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 71 S C 2.178 176.568 174.600 -0.351 0.000 1.030 71 S CA 0.287 58.438 58.200 -0.082 0.000 0.999 71 S CB -0.139 63.158 63.200 0.162 0.000 0.844 71 S HN 0.241 nan 8.310 nan 0.000 0.459 72 I N 1.500 121.910 120.570 -0.267 0.000 2.194 72 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 72 I C 2.506 178.501 176.117 -0.204 0.000 1.093 72 I CA 1.576 62.696 61.300 -0.300 0.000 1.355 72 I CB -0.364 37.636 38.000 0.001 0.000 1.046 72 I HN 0.420 nan 8.210 nan 0.000 0.413 73 M N 0.990 120.531 119.600 -0.099 0.000 2.067 73 M HA -0.224 4.256 4.480 -0.000 0.000 0.260 73 M C 2.347 178.560 176.300 -0.145 0.000 1.069 73 M CA 1.945 57.194 55.300 -0.084 0.000 1.117 73 M CB -0.170 32.394 32.600 -0.061 0.000 1.334 73 M HN 0.131 nan 8.290 nan 0.000 0.407 74 L N -0.004 121.089 121.223 -0.218 0.000 2.021 74 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 74 L C 2.488 179.269 176.870 -0.149 0.000 1.074 74 L CA 1.400 56.093 54.840 -0.245 0.000 0.760 74 L CB -1.045 40.796 42.059 -0.364 0.000 0.889 74 L HN 0.276 nan 8.230 nan 0.000 0.433 75 V N -0.316 119.352 119.914 -0.410 0.000 2.307 75 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 75 V C 2.413 178.237 176.094 -0.450 0.000 1.045 75 V CA 1.756 63.693 62.300 -0.606 0.000 1.024 75 V CB -0.368 30.677 31.823 -1.296 0.000 0.651 75 V HN 0.443 nan 8.190 nan 0.000 0.449 76 E N -0.185 119.815 120.200 -0.333 0.000 2.070 76 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 76 E C 1.847 178.426 176.600 -0.034 0.000 1.004 76 E CA 1.258 57.603 56.400 -0.091 0.000 0.805 76 E CB -0.114 29.606 29.700 0.032 0.000 0.744 76 E HN 0.532 nan 8.360 nan 0.000 0.451 77 E N -0.426 119.782 120.200 0.013 0.000 2.505 77 E HA -0.006 4.344 4.350 -0.000 0.000 0.197 77 E C 0.823 177.404 176.600 -0.032 0.000 1.111 77 E CA 0.634 57.066 56.400 0.053 0.000 0.887 77 E CB 0.269 30.083 29.700 0.190 0.000 0.913 77 E HN 0.437 nan 8.360 nan 0.000 0.517 78 G N 0.927 109.693 108.800 -0.057 0.000 2.137 78 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 78 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 78 G C 0.057 174.839 174.900 -0.197 0.000 1.002 78 G CA -0.084 44.948 45.100 -0.114 0.000 0.702 78 G HN 0.211 nan 8.290 nan 0.000 0.515 79 F N 0.481 120.313 119.950 -0.196 0.000 2.368 79 F HA 0.637 5.164 4.527 -0.000 0.000 0.308 79 F C 1.238 176.816 175.800 -0.370 0.000 1.198 79 F CA 0.297 58.093 58.000 -0.340 0.000 1.130 79 F CB 1.435 40.277 39.000 -0.265 0.000 1.300 79 F HN 0.089 nan 8.300 nan 0.000 0.537 80 S N 1.789 117.328 115.700 -0.270 0.000 2.577 80 S HA 0.525 4.995 4.470 -0.000 0.000 0.294 80 S C -1.302 173.324 174.600 0.043 0.000 1.161 80 S CA -0.624 57.506 58.200 -0.118 0.000 1.143 80 S CB 0.117 63.246 63.200 -0.117 0.000 0.991 80 S HN 0.607 nan 8.310 nan 0.000 0.475 81 V N 5.200 125.161 119.914 0.079 0.000 2.448 81 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 81 V C -0.627 175.627 176.094 0.266 0.000 1.025 81 V CA -0.903 61.471 62.300 0.124 0.000 0.859 81 V CB 1.398 33.212 31.823 -0.016 0.000 0.988 81 V HN 0.946 nan 8.190 nan 0.000 0.431 82 M N 5.926 125.656 119.600 0.217 0.000 2.364 82 M HA 0.772 5.252 4.480 -0.000 0.000 0.334 82 M C -0.758 175.608 176.300 0.110 0.000 1.107 82 M CA 0.243 55.661 55.300 0.197 0.000 0.988 82 M CB 1.955 34.691 32.600 0.227 0.000 1.673 82 M HN 0.761 nan 8.290 nan 0.000 0.441 83 S N 4.398 120.178 115.700 0.133 0.000 2.594 83 S HA 0.742 5.212 4.470 -0.000 0.000 0.296 83 S C -0.936 173.676 174.600 0.021 0.000 1.124 83 S CA -0.869 57.399 58.200 0.114 0.000 1.011 83 S CB 1.537 64.910 63.200 0.288 0.000 1.016 83 S HN 0.767 nan 8.310 nan 0.000 0.485 84 V N -0.371 119.546 119.914 0.006 0.000 3.001 84 V HA 0.928 5.048 4.120 -0.000 0.000 0.314 84 V C -1.095 174.970 176.094 -0.048 0.000 1.099 84 V CA -0.615 61.668 62.300 -0.029 0.000 0.989 84 V CB 2.162 33.966 31.823 -0.031 0.000 1.040 84 V HN 0.826 nan 8.190 nan 0.000 0.434 85 D N 0.966 121.315 120.400 -0.086 0.000 2.648 85 D HA 0.595 5.235 4.640 -0.000 0.000 0.244 85 D C 0.083 176.294 176.300 -0.149 0.000 1.244 85 D CA 0.131 54.052 54.000 -0.131 0.000 0.772 85 D CB 2.451 43.213 40.800 -0.064 0.000 1.379 85 D HN 0.885 nan 8.370 nan 0.000 0.428 86 A N 0.938 123.636 122.820 -0.203 0.000 2.308 86 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 86 A C 0.685 178.203 177.584 -0.111 0.000 1.216 86 A CA 0.440 52.377 52.037 -0.166 0.000 0.864 86 A CB 0.099 18.971 19.000 -0.214 0.000 0.902 86 A HN 0.240 nan 8.150 nan 0.000 0.499 87 S N 0.019 115.666 115.700 -0.087 0.000 2.438 87 S HA 0.323 4.793 4.470 -0.000 0.000 0.316 87 S C -0.044 174.538 174.600 -0.031 0.000 1.084 87 S CA -0.647 57.524 58.200 -0.049 0.000 1.107 87 S CB 0.639 63.827 63.200 -0.021 0.000 0.981 87 S HN 0.280 nan 8.310 nan 0.000 0.466 88 D N 4.399 124.775 120.400 -0.040 0.000 2.117 88 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 88 D C 1.604 177.880 176.300 -0.041 0.000 0.982 88 D CA 1.208 55.178 54.000 -0.050 0.000 0.828 88 D CB 0.064 40.828 40.800 -0.060 0.000 0.967 88 D HN 0.657 nan 8.370 nan 0.000 0.464 89 K N 0.034 120.433 120.400 -0.000 0.000 2.113 89 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 89 K C 2.147 178.816 176.600 0.114 0.000 1.047 89 K CA 1.110 57.432 56.287 0.057 0.000 0.928 89 K CB -0.054 32.530 32.500 0.140 0.000 0.716 89 K HN 0.232 nan 8.250 nan 0.000 0.446 90 M N -0.446 119.245 119.600 0.151 0.000 2.447 90 M HA -0.040 4.440 4.480 -0.000 0.000 0.266 90 M C 1.875 178.244 176.300 0.115 0.000 1.120 90 M CA 0.533 55.960 55.300 0.212 0.000 1.166 90 M CB -0.153 32.562 32.600 0.192 0.000 1.349 90 M HN 0.035 nan 8.290 nan 0.000 0.463 91 L N 1.568 122.806 121.223 0.025 0.000 2.187 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 91 L C 2.384 179.211 176.870 -0.072 0.000 1.100 91 L CA 1.711 56.538 54.840 -0.022 0.000 0.765 91 L CB -0.992 41.033 42.059 -0.056 0.000 0.904 91 L HN 0.287 nan 8.230 nan 0.000 0.437 92 K N -1.376 118.932 120.400 -0.153 0.000 2.160 92 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 92 K C 1.893 178.336 176.600 -0.262 0.000 1.047 92 K CA 1.892 58.007 56.287 -0.286 0.000 0.930 92 K CB -0.211 31.991 32.500 -0.497 0.000 0.720 92 K HN 0.393 nan 8.250 nan 0.000 0.450 93 Y N -0.501 119.802 120.300 0.006 0.000 2.476 93 Y HA 0.108 4.658 4.550 -0.000 0.000 0.283 93 Y C 2.335 178.272 175.900 0.061 0.000 1.109 93 Y CA 0.308 58.421 58.100 0.022 0.000 1.246 93 Y CB 0.076 38.535 38.460 -0.002 0.000 1.068 93 Y HN 0.146 nan 8.280 nan 0.000 0.552 94 A N 0.290 123.215 122.820 0.175 0.000 1.877 94 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 94 A C 2.026 179.615 177.584 0.007 0.000 1.186 94 A CA 1.386 53.510 52.037 0.144 0.000 0.620 94 A CB -0.858 18.155 19.000 0.022 0.000 0.822 94 A HN 0.309 nan 8.150 nan 0.000 0.443 95 L N 0.061 121.242 121.223 -0.069 0.000 2.042 95 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 95 L C 2.343 179.240 176.870 0.045 0.000 1.076 95 L CA 2.180 56.969 54.840 -0.085 0.000 0.749 95 L CB -1.108 40.886 42.059 -0.109 0.000 0.893 95 L HN 0.492 nan 8.230 nan 0.000 0.432 96 K N -0.313 120.128 120.400 0.068 0.000 1.969 96 K HA -0.269 4.051 4.320 -0.000 0.000 0.216 96 K C 2.038 178.772 176.600 0.224 0.000 1.048 96 K CA 1.889 58.258 56.287 0.136 0.000 0.948 96 K CB -0.093 32.477 32.500 0.115 0.000 0.726 96 K HN 0.092 nan 8.250 nan 0.000 0.442 97 E N 0.892 121.231 120.200 0.232 0.000 2.130 97 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 97 E C 2.020 178.789 176.600 0.282 0.000 0.998 97 E CA 1.361 57.902 56.400 0.235 0.000 0.806 97 E CB -0.121 29.736 29.700 0.261 0.000 0.738 97 E HN 0.174 nan 8.360 nan 0.000 0.459 98 R N -0.258 120.496 120.500 0.422 0.000 2.091 98 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 98 R C 2.279 178.771 176.300 0.320 0.000 1.136 98 R CA 1.702 58.088 56.100 0.477 0.000 0.959 98 R CB -0.882 29.596 30.300 0.297 0.000 0.856 98 R HN 0.510 nan 8.270 nan 0.000 0.437 99 W N 1.687 123.036 121.300 0.081 0.000 2.381 99 W HA -0.188 4.472 4.660 -0.000 0.000 0.301 99 W C 1.315 177.848 176.519 0.024 0.000 1.205 99 W CA 1.000 58.371 57.345 0.044 0.000 1.285 99 W CB -0.393 29.078 29.460 0.018 0.000 1.133 99 W HN 0.143 nan 8.180 nan 0.000 0.521 100 N N 0.737 119.505 118.700 0.115 0.000 2.205 100 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 100 N C 1.241 176.641 175.510 -0.184 0.000 1.015 100 N CA 1.425 54.452 53.050 -0.039 0.000 0.862 100 N CB -0.379 38.141 38.487 0.055 0.000 0.986 100 N HN 0.313 nan 8.380 nan 0.000 0.429 101 R N 0.499 120.882 120.500 -0.196 0.000 2.577 101 R HA 0.181 4.521 4.340 -0.000 0.000 0.344 101 R C 1.499 177.658 176.300 -0.235 0.000 1.037 101 R CA -0.209 55.691 56.100 -0.334 0.000 1.102 101 R CB 0.483 30.360 30.300 -0.706 0.000 1.313 101 R HN 0.239 nan 8.270 nan 0.000 0.561 102 R N 0.555 120.937 120.500 -0.196 0.000 2.200 102 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 102 R C 0.856 177.103 176.300 -0.089 0.000 1.127 102 R CA 1.292 57.321 56.100 -0.119 0.000 0.989 102 R CB 0.002 30.119 30.300 -0.305 0.000 0.869 102 R HN -0.132 nan 8.270 nan 0.000 0.459 103 K N 1.284 121.604 120.400 -0.134 0.000 2.097 103 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 103 K C 0.027 176.621 176.600 -0.010 0.000 1.050 103 K CA 1.029 57.266 56.287 -0.084 0.000 0.938 103 K CB -0.033 32.406 32.500 -0.102 0.000 0.718 103 K HN 0.365 nan 8.250 nan 0.000 0.442 104 E N 0.932 121.141 120.200 0.015 0.000 2.328 104 E HA -0.011 4.339 4.350 -0.000 0.000 0.265 104 E C -1.937 174.775 176.600 0.185 0.000 1.057 104 E CA -1.269 55.197 56.400 0.110 0.000 0.916 104 E CB 0.795 30.595 29.700 0.167 0.000 0.993 104 E HN 0.011 nan 8.360 nan 0.000 0.446 105 P HA -0.282 nan 4.420 nan 0.000 0.215 105 P C 1.521 178.900 177.300 0.131 0.000 1.157 105 P CA 2.009 65.175 63.100 0.112 0.000 0.874 105 P CB 0.096 31.840 31.700 0.072 0.000 0.790 106 S N -1.330 114.441 115.700 0.117 0.000 2.399 106 S HA -0.256 4.214 4.470 -0.000 0.000 0.235 106 S C 1.798 176.379 174.600 -0.032 0.000 1.063 106 S CA 2.021 60.233 58.200 0.020 0.000 1.070 106 S CB -1.677 61.511 63.200 -0.019 0.000 0.904 106 S HN 0.039 nan 8.310 nan 0.000 0.456 107 F N 0.547 120.545 119.950 0.080 0.000 2.387 107 F HA 0.122 4.649 4.527 -0.000 0.000 0.294 107 F C 2.191 178.126 175.800 0.224 0.000 1.093 107 F CA 0.545 58.647 58.000 0.170 0.000 1.420 107 F CB -0.157 38.927 39.000 0.141 0.000 1.086 107 F HN 0.202 nan 8.300 nan 0.000 0.531 108 D N 0.476 121.066 120.400 0.316 0.000 2.123 108 D HA -0.215 4.425 4.640 -0.000 0.000 0.196 108 D C 1.519 177.940 176.300 0.201 0.000 0.992 108 D CA 1.566 55.695 54.000 0.215 0.000 0.833 108 D CB -0.326 40.557 40.800 0.138 0.000 0.954 108 D HN 0.221 nan 8.370 nan 0.000 0.455 109 N N -0.974 117.832 118.700 0.177 0.000 2.550 109 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 109 N C -0.368 175.272 175.510 0.216 0.000 1.110 109 N CA -0.345 52.798 53.050 0.156 0.000 0.912 109 N CB 0.051 38.604 38.487 0.109 0.000 0.968 109 N HN 0.249 nan 8.380 nan 0.000 0.448 110 W N 2.199 123.513 121.300 0.022 0.000 2.397 110 W HA 0.113 4.773 4.660 -0.000 0.000 0.327 110 W C -0.697 175.857 176.519 0.058 0.000 1.421 110 W CA -0.528 56.825 57.345 0.013 0.000 1.288 110 W CB -0.030 29.438 29.460 0.013 0.000 1.312 110 W HN -0.336 nan 8.180 nan 0.000 0.559 111 V N 9.487 129.530 119.914 0.214 0.000 2.370 111 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 111 V C 0.168 176.138 176.094 -0.206 0.000 1.029 111 V CA -0.773 61.521 62.300 -0.010 0.000 0.870 111 V CB 0.998 32.873 31.823 0.085 0.000 0.984 111 V HN 0.252 nan 8.190 nan 0.000 0.451 112 I N 5.126 125.492 120.570 -0.340 0.000 2.418 112 I HA 0.588 4.758 4.170 -0.000 0.000 0.287 112 I C -0.346 175.667 176.117 -0.173 0.000 1.008 112 I CA -0.291 60.807 61.300 -0.336 0.000 1.104 112 I CB 1.661 39.334 38.000 -0.544 0.000 1.264 112 I HN 0.525 nan 8.210 nan 0.000 0.438 113 E N 5.022 125.159 120.200 -0.106 0.000 2.408 113 E HA 0.408 4.758 4.350 -0.000 0.000 0.275 113 E C -1.225 175.339 176.600 -0.060 0.000 0.935 113 E CA -0.867 55.494 56.400 -0.066 0.000 0.775 113 E CB 2.211 31.895 29.700 -0.027 0.000 1.277 113 E HN 0.484 nan 8.360 nan 0.000 0.455 114 E N 0.485 120.652 120.200 -0.054 0.000 2.283 114 E HA 0.640 4.990 4.350 -0.000 0.000 0.278 114 E C -0.631 175.940 176.600 -0.048 0.000 1.027 114 E CA -0.593 55.772 56.400 -0.058 0.000 0.843 114 E CB 1.406 31.072 29.700 -0.056 0.000 1.062 114 E HN 0.496 nan 8.360 nan 0.000 0.401 115 A N 3.239 126.019 122.820 -0.066 0.000 2.601 115 A HA 0.481 4.801 4.320 -0.000 0.000 0.291 115 A C -1.549 175.975 177.584 -0.100 0.000 1.075 115 A CA -0.856 51.150 52.037 -0.052 0.000 0.671 115 A CB 1.846 20.835 19.000 -0.019 0.000 1.277 115 A HN 0.524 nan 8.150 nan 0.000 0.417 116 N N 0.444 119.109 118.700 -0.059 0.000 2.346 116 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 116 N C 0.272 175.810 175.510 0.046 0.000 1.027 116 N CA -0.545 52.456 53.050 -0.080 0.000 0.864 116 N CB 1.001 39.475 38.487 -0.021 0.000 1.370 116 N HN 0.694 nan 8.380 nan 0.000 0.481 117 W N 2.627 123.959 121.300 0.053 0.000 2.331 117 W HA -0.088 4.572 4.660 -0.000 0.000 0.291 117 W C 1.573 178.128 176.519 0.060 0.000 1.214 117 W CA 0.532 57.920 57.345 0.072 0.000 1.228 117 W CB -0.306 29.216 29.460 0.104 0.000 1.135 117 W HN 0.553 nan 8.180 nan 0.000 0.537 118 L N 0.229 121.627 121.223 0.291 0.000 2.552 118 L HA -0.052 4.288 4.340 -0.000 0.000 0.227 118 L C 1.544 178.484 176.870 0.117 0.000 1.146 118 L CA 1.570 56.517 54.840 0.178 0.000 0.858 118 L CB -0.667 41.470 42.059 0.131 0.000 0.969 118 L HN 0.001 nan 8.230 nan 0.000 0.451 119 T N -5.931 108.689 114.554 0.110 0.000 3.262 119 T HA 0.074 4.424 4.350 -0.000 0.000 0.300 119 T C 1.199 175.946 174.700 0.078 0.000 0.959 119 T CA -0.353 61.791 62.100 0.073 0.000 0.936 119 T CB 0.107 69.003 68.868 0.047 0.000 1.169 119 T HN -0.044 nan 8.240 nan 0.000 0.532 120 L N 3.655 124.946 121.223 0.113 0.000 2.064 120 L HA -0.186 4.154 4.340 -0.000 0.000 0.216 120 L C 2.157 179.081 176.870 0.090 0.000 1.077 120 L CA 2.735 57.644 54.840 0.116 0.000 0.766 120 L CB -0.713 41.456 42.059 0.182 0.000 0.890 120 L HN 0.508 nan 8.230 nan 0.000 0.435 121 D N -0.240 120.206 120.400 0.077 0.000 2.126 121 D HA -0.281 4.359 4.640 -0.000 0.000 0.190 121 D C 1.531 177.865 176.300 0.056 0.000 1.001 121 D CA 2.136 56.172 54.000 0.061 0.000 0.841 121 D CB -0.759 40.068 40.800 0.045 0.000 0.949 121 D HN 0.464 nan 8.370 nan 0.000 0.446 122 K N -0.248 120.181 120.400 0.048 0.000 2.486 122 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 122 K C 0.515 177.139 176.600 0.040 0.000 1.033 122 K CA 0.546 56.857 56.287 0.039 0.000 1.004 122 K CB 0.258 32.776 32.500 0.030 0.000 0.798 122 K HN 0.124 nan 8.250 nan 0.000 0.495 123 D N 0.801 121.229 120.400 0.047 0.000 2.369 123 D HA 0.090 4.730 4.640 -0.000 0.000 0.211 123 D C -0.665 175.666 176.300 0.052 0.000 1.077 123 D CA 0.156 54.180 54.000 0.040 0.000 0.842 123 D CB 0.776 41.598 40.800 0.036 0.000 0.947 123 D HN -0.165 nan 8.370 nan 0.000 0.509 124 V N 1.189 121.146 119.914 0.072 0.000 2.610 124 V HA 0.257 4.377 4.120 -0.000 0.000 0.288 124 V C 0.135 176.296 176.094 0.113 0.000 1.055 124 V CA -1.022 61.340 62.300 0.103 0.000 0.902 124 V CB 1.251 33.154 31.823 0.133 0.000 1.030 124 V HN 0.038 nan 8.190 nan 0.000 0.448 125 L N 2.674 123.953 121.223 0.093 0.000 2.617 125 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 125 L C 1.563 178.483 176.870 0.084 0.000 1.174 125 L CA 1.141 56.024 54.840 0.071 0.000 1.016 125 L CB -0.077 42.008 42.059 0.044 0.000 1.337 125 L HN 0.896 nan 8.230 nan 0.000 0.460 126 S N 2.250 118.012 115.700 0.103 0.000 2.462 126 S HA 0.152 4.622 4.470 -0.000 0.000 0.243 126 S C 1.665 176.234 174.600 -0.051 0.000 1.003 126 S CA 1.574 59.840 58.200 0.109 0.000 0.970 126 S CB -0.710 62.560 63.200 0.117 0.000 0.762 126 S HN 2.444 nan 8.310 nan 0.000 0.510 127 G N 0.444 109.219 108.800 -0.042 0.000 2.578 127 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.284 127 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.284 127 G C 0.294 175.164 174.900 -0.051 0.000 1.283 127 G CA 0.480 45.541 45.100 -0.065 0.000 0.944 127 G HN 0.665 nan 8.290 nan 0.000 0.558 128 D N 0.732 121.098 120.400 -0.057 0.000 2.346 128 D HA 0.565 5.205 4.640 -0.000 0.000 0.248 128 D C 1.919 178.201 176.300 -0.029 0.000 1.173 128 D CA 1.746 55.728 54.000 -0.030 0.000 0.878 128 D CB -0.737 40.052 40.800 -0.019 0.000 0.919 128 D HN 2.469 nan 8.370 nan 0.000 0.513 129 G N -1.245 107.521 108.800 -0.056 0.000 2.541 129 G HA2 0.182 4.142 3.960 -0.000 0.000 0.686 129 G HA3 0.182 4.142 3.960 -0.000 0.000 0.686 129 G C -0.636 174.215 174.900 -0.082 0.000 1.286 129 G CA -0.878 44.219 45.100 -0.007 0.000 0.894 129 G HN 0.436 nan 8.290 nan 0.000 0.575 130 F N 0.113 120.092 119.950 0.048 0.000 2.470 130 F HA 0.509 5.036 4.527 -0.000 0.000 0.329 130 F C 1.412 177.250 175.800 0.064 0.000 1.072 130 F CA -0.415 57.620 58.000 0.058 0.000 0.989 130 F CB 1.713 40.746 39.000 0.056 0.000 1.193 130 F HN 0.449 nan 8.300 nan 0.000 0.481 131 D N 0.992 121.561 120.400 0.282 0.000 2.103 131 D HA 0.071 4.711 4.640 -0.000 0.000 0.199 131 D C 0.320 176.719 176.300 0.165 0.000 0.978 131 D CA 1.079 55.195 54.000 0.192 0.000 0.829 131 D CB 0.048 40.964 40.800 0.193 0.000 0.981 131 D HN 0.380 nan 8.370 nan 0.000 0.464 132 A N 0.178 123.097 122.820 0.165 0.000 2.386 132 A HA 0.589 4.909 4.320 -0.000 0.000 0.311 132 A C -0.952 176.667 177.584 0.058 0.000 1.068 132 A CA -0.531 51.556 52.037 0.084 0.000 0.743 132 A CB 2.099 21.108 19.000 0.015 0.000 1.258 132 A HN -0.084 nan 8.150 nan 0.000 0.429 133 V N 3.062 122.997 119.914 0.036 0.000 2.444 133 V HA 0.490 4.610 4.120 -0.000 0.000 0.294 133 V C -0.490 175.622 176.094 0.030 0.000 1.022 133 V CA -0.249 62.045 62.300 -0.010 0.000 0.850 133 V CB 1.050 32.874 31.823 0.002 0.000 0.992 133 V HN 0.827 nan 8.190 nan 0.000 0.426 134 I N 1.938 122.520 120.570 0.020 0.000 2.441 134 I HA 0.792 4.962 4.170 -0.000 0.000 0.295 134 I C -0.361 175.826 176.117 0.116 0.000 0.994 134 I CA -0.250 61.092 61.300 0.070 0.000 1.144 134 I CB 1.763 39.785 38.000 0.038 0.000 1.314 134 I HN 0.582 nan 8.210 nan 0.000 0.445 135 C N 7.702 127.098 119.300 0.159 0.000 3.287 135 C HA 0.625 5.085 4.460 -0.000 0.000 0.260 135 C C -0.519 174.584 174.990 0.189 0.000 1.133 135 C CA -0.415 58.734 59.018 0.217 0.000 1.402 135 C CB -0.893 27.007 27.740 0.267 0.000 1.832 135 C HN 0.897 nan 8.230 nan 0.000 0.509 136 L N 3.215 124.507 121.223 0.114 0.000 2.298 136 L HA 0.733 5.073 4.340 -0.000 0.000 0.268 136 L C 1.420 178.243 176.870 -0.077 0.000 1.010 136 L CA 0.225 55.052 54.840 -0.022 0.000 0.812 136 L CB 1.253 43.193 42.059 -0.198 0.000 1.331 136 L HN 0.741 nan 8.230 nan 0.000 0.450 137 G N 1.226 109.876 108.800 -0.251 0.000 2.153 137 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.252 137 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.252 137 G C 0.455 175.533 174.900 0.296 0.000 0.994 137 G CA 0.831 45.931 45.100 -0.001 0.000 0.698 137 G HN 0.910 nan 8.290 nan 0.000 0.521 138 N N -1.882 116.998 118.700 0.301 0.000 2.921 138 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 138 N C 1.169 176.781 175.510 0.170 0.000 1.118 138 N CA 1.943 55.178 53.050 0.308 0.000 0.740 138 N CB -1.348 37.353 38.487 0.356 0.000 1.091 138 N HN 0.596 nan 8.380 nan 0.000 0.553 139 S N -0.811 114.987 115.700 0.163 0.000 2.439 139 S HA 0.105 4.574 4.470 -0.000 0.000 0.224 139 S C 1.241 175.970 174.600 0.215 0.000 1.029 139 S CA 0.383 58.571 58.200 -0.020 0.000 0.946 139 S CB -0.257 63.173 63.200 0.384 0.000 0.797 139 S HN 0.442 nan 8.310 nan 0.000 0.504 140 F N 3.183 123.229 119.950 0.160 0.000 2.214 140 F HA -0.283 4.244 4.527 -0.000 0.000 0.302 140 F C 2.137 177.976 175.800 0.065 0.000 1.063 140 F CA 1.063 59.018 58.000 -0.074 0.000 1.319 140 F CB -0.340 38.540 39.000 -0.200 0.000 1.046 140 F HN 0.234 nan 8.300 nan 0.000 0.505 141 A N -1.392 121.513 122.820 0.142 0.000 2.167 141 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 141 A C 1.572 179.259 177.584 0.171 0.000 1.151 141 A CA 1.102 53.276 52.037 0.228 0.000 0.735 141 A CB -1.242 17.998 19.000 0.400 0.000 0.802 141 A HN 0.679 nan 8.150 nan 0.000 0.467 142 H N -1.730 117.481 119.070 0.234 0.000 2.546 142 H HA 0.124 4.680 4.556 -0.000 0.000 0.277 142 H C 0.262 175.645 175.328 0.090 0.000 1.004 142 H CA 0.013 56.138 56.048 0.127 0.000 1.231 142 H CB 0.058 29.913 29.762 0.155 0.000 1.382 142 H HN 0.381 nan 8.280 nan 0.000 0.580 143 L N 4.091 125.383 121.223 0.116 0.000 2.325 143 L HA 0.219 4.559 4.340 -0.000 0.000 0.284 143 L C -2.305 174.623 176.870 0.098 0.000 1.089 143 L CA -2.158 52.721 54.840 0.065 0.000 0.836 143 L CB 0.521 42.483 42.059 -0.162 0.000 1.184 143 L HN -0.098 nan 8.230 nan 0.000 0.444 144 P HA 0.128 nan 4.420 nan 0.000 0.278 144 P C -1.181 176.074 177.300 -0.074 0.000 1.258 144 P CA -0.477 62.658 63.100 0.059 0.000 0.811 144 P CB 0.897 32.612 31.700 0.024 0.000 1.063 145 D N 0.626 120.930 120.400 -0.160 0.000 2.631 145 D HA 0.118 4.758 4.640 -0.000 0.000 0.227 145 D C 0.765 177.060 176.300 -0.009 0.000 1.146 145 D CA -0.236 53.612 54.000 -0.253 0.000 1.009 145 D CB -1.039 39.583 40.800 -0.296 0.000 1.057 145 D HN 0.116 nan 8.370 nan 0.000 0.509 146 C N 1.775 121.056 119.300 -0.033 0.000 2.446 146 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 146 C C 2.679 177.675 174.990 0.010 0.000 1.275 146 C CA 1.417 60.444 59.018 0.016 0.000 1.727 146 C CB -0.645 27.096 27.740 0.001 0.000 2.010 146 C HN 0.727 nan 8.230 nan 0.000 0.486 147 K N -0.814 119.571 120.400 -0.026 0.000 2.366 147 K HA 0.345 4.665 4.320 -0.000 0.000 0.198 147 K C 1.658 178.244 176.600 -0.024 0.000 1.044 147 K CA 1.792 58.063 56.287 -0.026 0.000 0.973 147 K CB -0.825 31.654 32.500 -0.035 0.000 0.767 147 K HN 1.009 nan 8.250 nan 0.000 0.475 148 G N 0.776 109.565 108.800 -0.018 0.000 2.254 148 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 148 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 148 G C 0.694 175.584 174.900 -0.017 0.000 1.003 148 G CA 0.884 45.978 45.100 -0.010 0.000 0.622 148 G HN 0.802 nan 8.290 nan 0.000 0.507 149 D N -0.209 120.166 120.400 -0.042 0.000 2.433 149 D HA 0.313 4.953 4.640 -0.000 0.000 0.211 149 D C 1.091 177.355 176.300 -0.060 0.000 1.114 149 D CA 0.632 54.612 54.000 -0.034 0.000 0.837 149 D CB -0.127 40.658 40.800 -0.025 0.000 0.984 149 D HN 0.511 nan 8.370 nan 0.000 0.505 150 Q N -0.492 119.217 119.800 -0.152 0.000 2.460 150 Q HA -0.265 4.075 4.340 -0.000 0.000 0.248 150 Q C 1.073 176.988 176.000 -0.141 0.000 0.847 150 Q CA 0.859 56.507 55.803 -0.258 0.000 1.214 150 Q CB -1.822 26.857 28.738 -0.097 0.000 1.523 150 Q HN 0.488 nan 8.270 nan 0.000 0.602 151 S N -0.897 114.743 115.700 -0.099 0.000 2.382 151 S HA -0.213 4.257 4.470 -0.000 0.000 0.228 151 S C 1.309 175.888 174.600 -0.035 0.000 1.027 151 S CA 1.351 59.522 58.200 -0.049 0.000 0.991 151 S CB -0.063 63.116 63.200 -0.035 0.000 0.823 151 S HN 0.529 nan 8.310 nan 0.000 0.469 152 E N 1.006 121.162 120.200 -0.073 0.000 2.051 152 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 152 E C 2.028 178.675 176.600 0.079 0.000 0.991 152 E CA 1.574 57.963 56.400 -0.020 0.000 0.799 152 E CB -0.433 29.233 29.700 -0.057 0.000 0.748 152 E HN 0.760 nan 8.360 nan 0.000 0.449 153 H N 0.127 119.194 119.070 -0.004 0.000 2.353 153 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 153 H C 2.319 177.705 175.328 0.097 0.000 1.103 153 H CA 0.913 57.025 56.048 0.106 0.000 1.293 153 H CB 0.067 29.888 29.762 0.097 0.000 1.372 153 H HN 0.001 nan 8.280 nan 0.000 0.501 154 R N 0.179 120.758 120.500 0.132 0.000 2.092 154 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 154 R C 2.239 178.547 176.300 0.015 0.000 1.119 154 R CA 0.987 57.106 56.100 0.031 0.000 0.970 154 R CB -0.138 30.165 30.300 0.005 0.000 0.864 154 R HN 0.205 nan 8.270 nan 0.000 0.440 155 L N 0.053 121.301 121.223 0.042 0.000 2.131 155 L HA 0.063 4.403 4.340 -0.000 0.000 0.206 155 L C 2.142 179.048 176.870 0.060 0.000 1.087 155 L CA 1.447 56.309 54.840 0.038 0.000 0.767 155 L CB -0.275 41.811 42.059 0.045 0.000 0.917 155 L HN 0.057 nan 8.230 nan 0.000 0.441 156 A N -0.367 122.519 122.820 0.110 0.000 1.902 156 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 156 A C 2.192 179.785 177.584 0.014 0.000 1.181 156 A CA 1.973 54.086 52.037 0.126 0.000 0.623 156 A CB -0.817 18.278 19.000 0.159 0.000 0.818 156 A HN 0.467 nan 8.150 nan 0.000 0.443 157 L N -0.516 120.675 121.223 -0.053 0.000 2.027 157 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 157 L C 3.174 179.927 176.870 -0.195 0.000 1.074 157 L CA 1.721 56.408 54.840 -0.256 0.000 0.745 157 L CB -0.716 41.090 42.059 -0.422 0.000 0.898 157 L HN 0.460 nan 8.230 nan 0.000 0.433 158 K N 0.202 120.524 120.400 -0.131 0.000 2.127 158 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 158 K C 1.790 178.327 176.600 -0.104 0.000 1.047 158 K CA 2.224 58.438 56.287 -0.122 0.000 0.927 158 K CB -1.139 31.322 32.500 -0.065 0.000 0.716 158 K HN 0.397 nan 8.250 nan 0.000 0.450 159 N N 0.214 118.889 118.700 -0.041 0.000 2.092 159 N HA 0.028 4.768 4.740 -0.000 0.000 0.189 159 N C 1.949 177.456 175.510 -0.005 0.000 1.040 159 N CA 1.503 54.558 53.050 0.008 0.000 0.845 159 N CB -0.308 38.228 38.487 0.082 0.000 1.017 159 N HN 0.500 nan 8.380 nan 0.000 0.426 160 I N 1.481 122.048 120.570 -0.004 0.000 2.087 160 I HA -0.340 3.830 4.170 -0.000 0.000 0.240 160 I C 2.382 178.433 176.117 -0.111 0.000 1.054 160 I CA 1.561 62.854 61.300 -0.012 0.000 1.311 160 I CB -0.632 37.334 38.000 -0.057 0.000 1.024 160 I HN 0.068 nan 8.210 nan 0.000 0.402 161 A N 1.172 123.838 122.820 -0.256 0.000 1.884 161 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 161 A C 2.484 179.853 177.584 -0.358 0.000 1.197 161 A CA 2.939 54.672 52.037 -0.507 0.000 0.637 161 A CB -1.266 17.179 19.000 -0.925 0.000 0.827 161 A HN 0.587 nan 8.150 nan 0.000 0.450 162 S N -0.938 114.625 115.700 -0.228 0.000 2.461 162 S HA -0.211 4.259 4.470 -0.000 0.000 0.246 162 S C 1.686 176.277 174.600 -0.015 0.000 1.007 162 S CA 1.834 59.972 58.200 -0.102 0.000 0.976 162 S CB -0.583 62.585 63.200 -0.053 0.000 0.763 162 S HN 0.396 nan 8.310 nan 0.000 0.508 163 M N 1.189 120.795 119.600 0.010 0.000 2.476 163 M HA 0.212 4.692 4.480 -0.000 0.000 0.262 163 M C 0.369 176.777 176.300 0.180 0.000 1.079 163 M CA 0.319 55.696 55.300 0.128 0.000 1.104 163 M CB -0.944 31.725 32.600 0.115 0.000 1.409 163 M HN 0.136 nan 8.290 nan 0.000 0.467 164 V N 2.409 122.371 119.914 0.080 0.000 2.408 164 V HA 0.144 4.264 4.120 -0.000 0.000 0.267 164 V C 0.856 177.014 176.094 0.108 0.000 1.047 164 V CA -0.748 61.619 62.300 0.112 0.000 0.937 164 V CB 0.336 32.205 31.823 0.077 0.000 0.999 164 V HN 0.403 nan 8.190 nan 0.000 0.472 165 R N 6.656 127.233 120.500 0.127 0.000 2.638 165 R HA 0.027 4.367 4.340 -0.000 0.000 0.268 165 R C -2.379 173.980 176.300 0.098 0.000 1.006 165 R CA -0.818 55.338 56.100 0.093 0.000 1.088 165 R CB 0.077 30.426 30.300 0.082 0.000 0.950 165 R HN 0.410 nan 8.270 nan 0.000 0.419 166 P HA -0.041 nan 4.420 nan 0.000 0.261 166 P C 0.137 177.491 177.300 0.090 0.000 1.173 166 P CA 1.590 64.741 63.100 0.085 0.000 0.760 166 P CB 0.535 32.273 31.700 0.064 0.000 0.783 167 G N 2.084 110.944 108.800 0.100 0.000 2.168 167 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.257 167 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.257 167 G C 0.619 175.588 174.900 0.114 0.000 0.997 167 G CA -0.009 45.152 45.100 0.102 0.000 0.708 167 G HN 0.885 nan 8.290 nan 0.000 0.520 168 G N -1.312 107.561 108.800 0.123 0.000 2.557 168 G HA2 0.738 4.698 3.960 -0.000 0.000 0.302 168 G HA3 0.738 4.698 3.960 -0.000 0.000 0.302 168 G C -0.276 174.691 174.900 0.110 0.000 1.311 168 G CA -1.039 44.132 45.100 0.118 0.000 1.030 168 G HN 0.623 nan 8.290 nan 0.000 0.509 169 L N -0.537 120.736 121.223 0.082 0.000 2.354 169 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 169 L C -1.008 175.934 176.870 0.119 0.000 1.005 169 L CA -0.914 53.962 54.840 0.061 0.000 0.819 169 L CB 2.214 44.232 42.059 -0.069 0.000 1.311 169 L HN 0.356 nan 8.230 nan 0.000 0.423 170 L N 3.122 124.456 121.223 0.184 0.000 2.313 170 L HA 0.616 4.956 4.340 -0.000 0.000 0.283 170 L C -0.979 176.006 176.870 0.192 0.000 1.013 170 L CA -0.264 54.689 54.840 0.188 0.000 0.816 170 L CB 1.794 44.017 42.059 0.273 0.000 1.236 170 L HN 0.265 nan 8.230 nan 0.000 0.419 171 V N 7.163 127.179 119.914 0.170 0.000 2.325 171 V HA 0.511 4.631 4.120 -0.000 0.000 0.280 171 V C -0.279 175.963 176.094 0.247 0.000 1.016 171 V CA -0.324 62.114 62.300 0.231 0.000 0.818 171 V CB 1.034 32.974 31.823 0.195 0.000 1.019 171 V HN 0.738 nan 8.190 nan 0.000 0.434 172 I N 4.326 125.068 120.570 0.286 0.000 2.730 172 I HA 0.776 4.946 4.170 -0.000 0.000 0.298 172 I C -1.463 174.819 176.117 0.275 0.000 1.089 172 I CA -0.126 61.319 61.300 0.243 0.000 1.041 172 I CB 2.490 40.602 38.000 0.188 0.000 1.235 172 I HN 0.764 nan 8.210 nan 0.000 0.423 173 D N 4.964 125.479 120.400 0.191 0.000 2.581 173 D HA 0.483 5.123 4.640 -0.000 0.000 0.232 173 D C -1.599 174.761 176.300 0.100 0.000 1.143 173 D CA -0.302 53.798 54.000 0.167 0.000 0.881 173 D CB 1.657 42.596 40.800 0.232 0.000 1.500 173 D HN 0.638 nan 8.370 nan 0.000 0.458 174 H N -1.524 117.575 119.070 0.047 0.000 3.012 174 H HA 0.462 5.018 4.556 -0.000 0.000 0.367 174 H C -0.462 174.840 175.328 -0.042 0.000 1.211 174 H CA -0.908 55.155 56.048 0.024 0.000 1.139 174 H CB 1.081 30.777 29.762 -0.109 0.000 1.838 174 H HN 0.217 nan 8.280 nan 0.000 0.550 175 R N 1.298 121.687 120.500 -0.186 0.000 2.679 175 R HA -0.056 4.284 4.340 -0.000 0.000 0.268 175 R C 0.415 176.401 176.300 -0.523 0.000 1.044 175 R CA -0.306 55.334 56.100 -0.767 0.000 1.105 175 R CB 0.095 29.741 30.300 -1.090 0.000 0.989 175 R HN 0.627 nan 8.270 nan 0.000 0.447 176 N N 2.701 121.067 118.700 -0.556 0.000 2.399 176 N HA -0.103 4.637 4.740 -0.000 0.000 0.284 176 N C 0.147 175.563 175.510 -0.157 0.000 1.283 176 N CA 0.579 53.512 53.050 -0.195 0.000 0.972 176 N CB -0.014 38.231 38.487 -0.404 0.000 1.328 176 N HN 0.453 nan 8.380 nan 0.000 0.486 177 Y N 1.530 121.937 120.300 0.178 0.000 2.475 177 Y HA -0.037 4.513 4.550 -0.000 0.000 0.289 177 Y C 1.439 177.392 175.900 0.089 0.000 1.121 177 Y CA 0.215 58.362 58.100 0.078 0.000 1.257 177 Y CB 0.429 38.912 38.460 0.038 0.000 1.026 177 Y HN 0.447 nan 8.280 nan 0.000 0.555 178 D N -0.444 120.121 120.400 0.276 0.000 2.106 178 D HA -0.275 4.365 4.640 -0.000 0.000 0.191 178 D C 1.706 178.100 176.300 0.157 0.000 0.997 178 D CA 1.777 55.900 54.000 0.204 0.000 0.834 178 D CB -0.528 40.407 40.800 0.225 0.000 0.956 178 D HN 0.283 nan 8.370 nan 0.000 0.448 179 Y N 0.855 121.174 120.300 0.033 0.000 2.097 179 Y HA -0.201 4.349 4.550 -0.000 0.000 0.282 179 Y C 2.095 177.972 175.900 -0.039 0.000 1.152 179 Y CA 1.318 59.403 58.100 -0.026 0.000 1.136 179 Y CB -0.344 38.062 38.460 -0.090 0.000 0.975 179 Y HN -0.028 nan 8.280 nan 0.000 0.498 180 I N -0.290 120.340 120.570 0.100 0.000 2.208 180 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 180 I C 2.165 178.266 176.117 -0.027 0.000 1.097 180 I CA 1.411 62.723 61.300 0.021 0.000 1.363 180 I CB -0.473 37.562 38.000 0.059 0.000 1.051 180 I HN 0.227 nan 8.210 nan 0.000 0.413 181 L N -0.605 120.627 121.223 0.014 0.000 2.456 181 L HA -0.146 4.194 4.340 -0.000 0.000 0.224 181 L C 2.405 179.229 176.870 -0.077 0.000 1.148 181 L CA 0.591 55.417 54.840 -0.023 0.000 0.825 181 L CB -0.360 41.699 42.059 -0.001 0.000 0.937 181 L HN 0.219 nan 8.230 nan 0.000 0.450 182 S N -0.817 114.796 115.700 -0.145 0.000 2.438 182 S HA -0.092 4.378 4.470 -0.000 0.000 0.220 182 S C 2.053 176.506 174.600 -0.245 0.000 1.045 182 S CA 1.209 59.291 58.200 -0.195 0.000 0.940 182 S CB 0.018 63.044 63.200 -0.290 0.000 0.863 182 S HN 0.546 nan 8.310 nan 0.000 0.539 183 T N -1.425 112.902 114.554 -0.377 0.000 2.995 183 T HA 0.222 4.572 4.350 -0.000 0.000 0.269 183 T C 1.648 176.248 174.700 -0.165 0.000 1.091 183 T CA 1.344 63.267 62.100 -0.296 0.000 1.128 183 T CB -0.584 68.061 68.868 -0.372 0.000 0.891 183 T HN 0.833 nan 8.240 nan 0.000 0.492 184 G N 0.275 108.992 108.800 -0.138 0.000 2.189 184 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 184 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 184 G C 0.183 175.036 174.900 -0.080 0.000 0.975 184 G CA 0.080 45.126 45.100 -0.090 0.000 0.644 184 G HN 0.769 nan 8.290 nan 0.000 0.537 185 C N 0.990 120.239 119.300 -0.086 0.000 2.379 185 C HA 0.801 5.261 4.460 -0.000 0.000 0.323 185 C C 0.836 175.794 174.990 -0.053 0.000 1.262 185 C CA -0.127 58.850 59.018 -0.068 0.000 1.581 185 C CB 1.156 28.860 27.740 -0.059 0.000 2.221 185 C HN 1.083 nan 8.230 nan 0.000 0.497 186 A N 5.483 128.257 122.820 -0.077 0.000 2.650 186 A HA 0.565 4.885 4.320 -0.000 0.000 0.320 186 A C -2.366 175.158 177.584 -0.099 0.000 1.466 186 A CA -0.842 51.134 52.037 -0.102 0.000 1.099 186 A CB -0.483 18.431 19.000 -0.144 0.000 1.136 186 A HN 0.721 nan 8.150 nan 0.000 0.532 187 P HA 0.238 nan 4.420 nan 0.000 0.266 187 P C -2.468 174.808 177.300 -0.039 0.000 1.195 187 P CA -0.578 62.493 63.100 -0.048 0.000 0.768 187 P CB 0.251 31.928 31.700 -0.038 0.000 0.838 188 P HA 0.239 nan 4.420 nan 0.000 0.285 188 P C 0.350 177.685 177.300 0.059 0.000 1.269 188 P CA -0.353 62.775 63.100 0.048 0.000 0.844 188 P CB 0.931 32.664 31.700 0.054 0.000 1.094 189 G N 1.269 110.130 108.800 0.102 0.000 2.160 189 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.251 189 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.251 189 G C 0.694 175.631 174.900 0.062 0.000 1.008 189 G CA 0.022 45.175 45.100 0.089 0.000 0.724 189 G HN 0.533 nan 8.290 nan 0.000 0.514 190 K N 0.065 120.500 120.400 0.058 0.000 2.358 190 K HA 0.133 4.453 4.320 -0.000 0.000 0.200 190 K C 0.806 177.467 176.600 0.102 0.000 1.030 190 K CA -0.455 55.850 56.287 0.030 0.000 1.097 190 K CB 0.056 32.532 32.500 -0.040 0.000 0.862 190 K HN 0.425 nan 8.250 nan 0.000 0.534 191 N N 2.328 121.118 118.700 0.149 0.000 2.417 191 N HA -0.075 4.665 4.740 -0.000 0.000 0.272 191 N C 0.891 176.369 175.510 -0.052 0.000 1.304 191 N CA 0.109 53.260 53.050 0.169 0.000 0.906 191 N CB 0.400 39.012 38.487 0.208 0.000 1.135 191 N HN 0.176 nan 8.380 nan 0.000 0.483 192 I N 1.167 121.503 120.570 -0.390 0.000 3.564 192 I HA 0.020 4.190 4.170 -0.000 0.000 0.294 192 I C 0.325 176.111 176.117 -0.552 0.000 1.289 192 I CA 0.418 61.387 61.300 -0.551 0.000 1.325 192 I CB -0.300 37.145 38.000 -0.925 0.000 1.039 192 I HN 0.350 nan 8.210 nan 0.000 0.474 193 Y N -0.022 120.087 120.300 -0.318 0.000 2.422 193 Y HA 0.278 4.828 4.550 -0.000 0.000 0.291 193 Y C 0.199 175.753 175.900 -0.576 0.000 1.144 193 Y CA -0.023 57.749 58.100 -0.547 0.000 1.208 193 Y CB 0.288 38.321 38.460 -0.711 0.000 1.195 193 Y HN -0.031 nan 8.280 nan 0.000 0.535 194 Y N 1.445 121.808 120.300 0.106 0.000 2.332 194 Y HA 0.282 4.832 4.550 -0.000 0.000 0.326 194 Y C -0.302 175.629 175.900 0.052 0.000 0.978 194 Y CA -1.858 56.293 58.100 0.086 0.000 1.205 194 Y CB 1.081 39.576 38.460 0.057 0.000 1.131 194 Y HN -0.158 nan 8.280 nan 0.000 0.462 195 K N 1.844 122.330 120.400 0.144 0.000 2.401 195 K HA 0.334 4.654 4.320 -0.000 0.000 0.278 195 K C 0.154 176.820 176.600 0.110 0.000 1.018 195 K CA -0.156 56.189 56.287 0.096 0.000 0.981 195 K CB 0.982 33.523 32.500 0.068 0.000 0.933 195 K HN 0.509 nan 8.250 nan 0.000 0.477 196 S N 1.879 117.638 115.700 0.097 0.000 2.610 196 S HA 0.146 4.616 4.470 -0.000 0.000 0.273 196 S C 0.004 174.651 174.600 0.077 0.000 1.274 196 S CA -0.389 57.867 58.200 0.093 0.000 1.023 196 S CB 1.432 64.700 63.200 0.113 0.000 0.962 196 S HN 0.838 nan 8.310 nan 0.000 0.523 197 D N 0.818 121.257 120.400 0.066 0.000 2.454 197 D HA 0.287 4.927 4.640 -0.000 0.000 0.219 197 D C -0.233 176.107 176.300 0.067 0.000 1.081 197 D CA -0.077 53.958 54.000 0.057 0.000 0.867 197 D CB 0.137 40.960 40.800 0.039 0.000 1.054 197 D HN 0.389 nan 8.370 nan 0.000 0.500 198 L N 1.403 122.675 121.223 0.082 0.000 2.410 198 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 198 L C 0.064 177.010 176.870 0.126 0.000 1.152 198 L CA 0.501 55.406 54.840 0.108 0.000 0.855 198 L CB 1.140 43.285 42.059 0.143 0.000 1.129 198 L HN -0.128 nan 8.230 nan 0.000 0.463 199 T N 5.724 120.352 114.554 0.123 0.000 2.737 199 T HA 0.426 4.776 4.350 -0.000 0.000 0.296 199 T C -0.173 174.621 174.700 0.157 0.000 0.922 199 T CA -0.413 61.763 62.100 0.127 0.000 1.079 199 T CB -0.006 68.932 68.868 0.116 0.000 0.892 199 T HN 0.580 nan 8.240 nan 0.000 0.514 200 K N 2.215 122.706 120.400 0.153 0.000 2.498 200 K HA 0.601 4.921 4.320 -0.000 0.000 0.254 200 K C -1.668 174.997 176.600 0.107 0.000 0.933 200 K CA -1.087 55.300 56.287 0.166 0.000 0.806 200 K CB 2.265 34.913 32.500 0.246 0.000 1.301 200 K HN 0.269 nan 8.250 nan 0.000 0.432 201 D N 2.583 123.019 120.400 0.060 0.000 2.269 201 D HA 0.541 5.181 4.640 -0.000 0.000 0.244 201 D C -0.875 175.384 176.300 -0.068 0.000 0.992 201 D CA -0.537 53.453 54.000 -0.017 0.000 0.894 201 D CB 1.443 42.204 40.800 -0.066 0.000 1.248 201 D HN 0.567 nan 8.370 nan 0.000 0.468 202 I N 1.561 122.062 120.570 -0.116 0.000 2.610 202 I HA 0.104 4.274 4.170 -0.000 0.000 0.289 202 I C -0.501 175.498 176.117 -0.196 0.000 1.163 202 I CA -0.475 60.693 61.300 -0.220 0.000 1.044 202 I CB 2.455 40.297 38.000 -0.263 0.000 1.251 202 I HN 0.104 nan 8.210 nan 0.000 0.424 203 T N 3.866 118.289 114.554 -0.218 0.000 2.794 203 T HA 0.416 4.766 4.350 -0.000 0.000 0.280 203 T C -0.192 174.409 174.700 -0.166 0.000 0.987 203 T CA -0.231 61.773 62.100 -0.159 0.000 0.993 203 T CB 1.431 70.222 68.868 -0.128 0.000 0.939 203 T HN 0.453 nan 8.240 nan 0.000 0.449 204 T N 3.328 117.807 114.554 -0.125 0.000 2.771 204 T HA 0.537 4.887 4.350 -0.000 0.000 0.281 204 T C -0.420 174.236 174.700 -0.074 0.000 0.982 204 T CA -0.684 61.353 62.100 -0.105 0.000 0.978 204 T CB 0.907 69.719 68.868 -0.094 0.000 0.930 204 T HN 0.486 nan 8.240 nan 0.000 0.447 205 S N 2.287 117.952 115.700 -0.058 0.000 2.605 205 S HA 0.585 5.055 4.470 -0.000 0.000 0.308 205 S C -0.501 174.080 174.600 -0.031 0.000 1.113 205 S CA -0.788 57.386 58.200 -0.042 0.000 1.049 205 S CB 1.489 64.666 63.200 -0.039 0.000 1.001 205 S HN 0.483 nan 8.310 nan 0.000 0.480 206 V N 3.971 123.865 119.914 -0.033 0.000 2.409 206 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 206 V C -0.587 175.491 176.094 -0.026 0.000 1.020 206 V CA -0.701 61.577 62.300 -0.037 0.000 0.848 206 V CB 1.398 33.196 31.823 -0.043 0.000 0.990 206 V HN 0.785 nan 8.190 nan 0.000 0.430 207 L N 5.004 126.217 121.223 -0.018 0.000 2.282 207 L HA 0.679 5.019 4.340 -0.000 0.000 0.288 207 L C 0.165 177.051 176.870 0.027 0.000 1.033 207 L CA 0.742 55.590 54.840 0.013 0.000 0.807 207 L CB 1.775 43.863 42.059 0.048 0.000 1.209 207 L HN 0.664 nan 8.230 nan 0.000 0.423 208 T N 4.845 119.407 114.554 0.014 0.000 2.791 208 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 208 T C -0.829 173.870 174.700 -0.002 0.000 0.999 208 T CA -0.324 61.781 62.100 0.007 0.000 0.952 208 T CB 1.020 69.882 68.868 -0.011 0.000 0.938 208 T HN 0.344 nan 8.240 nan 0.000 0.444 209 V N 4.965 124.872 119.914 -0.012 0.000 2.435 209 V HA 0.339 4.459 4.120 -0.000 0.000 0.290 209 V C 0.520 176.580 176.094 -0.056 0.000 1.030 209 V CA -1.181 61.078 62.300 -0.068 0.000 0.881 209 V CB 1.290 32.996 31.823 -0.196 0.000 0.983 209 V HN 0.921 nan 8.190 nan 0.000 0.445 210 N N 3.997 122.668 118.700 -0.048 0.000 2.696 210 N HA -0.253 4.487 4.740 -0.000 0.000 0.254 210 N C 0.828 176.325 175.510 -0.021 0.000 0.988 210 N CA 1.387 54.417 53.050 -0.034 0.000 0.775 210 N CB -1.085 37.380 38.487 -0.037 0.000 0.933 210 N HN 0.972 nan 8.380 nan 0.000 0.539 211 N N -2.059 116.631 118.700 -0.018 0.000 2.878 211 N HA -0.248 4.492 4.740 -0.000 0.000 0.247 211 N C -0.387 175.121 175.510 -0.004 0.000 1.021 211 N CA 1.833 54.876 53.050 -0.010 0.000 0.873 211 N CB -0.589 37.894 38.487 -0.008 0.000 1.128 211 N HN 0.788 nan 8.380 nan 0.000 0.571 212 K N 0.160 120.559 120.400 -0.001 0.000 2.221 212 K HA 0.774 5.094 4.320 -0.000 0.000 0.258 212 K C -0.365 176.245 176.600 0.017 0.000 0.944 212 K CA -0.126 56.169 56.287 0.015 0.000 0.823 212 K CB 1.324 33.845 32.500 0.035 0.000 1.113 212 K HN 0.184 nan 8.250 nan 0.000 0.431 213 A N 3.083 125.895 122.820 -0.013 0.000 2.488 213 A HA 0.174 4.494 4.320 -0.000 0.000 0.249 213 A C -0.078 177.450 177.584 -0.093 0.000 1.083 213 A CA 0.114 52.111 52.037 -0.066 0.000 0.768 213 A CB 0.070 18.994 19.000 -0.127 0.000 1.017 213 A HN 1.036 nan 8.150 nan 0.000 0.496 214 H N 1.579 120.531 119.070 -0.196 0.000 2.735 214 H HA 0.483 5.039 4.556 -0.000 0.000 0.250 214 H C -0.044 175.172 175.328 -0.187 0.000 0.948 214 H CA 0.933 56.891 56.048 -0.150 0.000 1.137 214 H CB 0.351 30.098 29.762 -0.026 0.000 1.440 214 H HN 0.633 nan 8.280 nan 0.000 0.444 215 M N 1.002 120.481 119.600 -0.201 0.000 2.421 215 M HA 0.451 4.931 4.480 -0.000 0.000 0.287 215 M C -1.896 174.324 176.300 -0.133 0.000 1.183 215 M CA -0.909 54.264 55.300 -0.213 0.000 0.916 215 M CB 2.205 34.730 32.600 -0.124 0.000 1.701 215 M HN -0.136 nan 8.290 nan 0.000 0.470 216 V N 2.792 122.645 119.914 -0.101 0.000 2.398 216 V HA 0.592 4.712 4.120 -0.000 0.000 0.286 216 V C -0.370 175.807 176.094 0.139 0.000 1.026 216 V CA -0.343 61.960 62.300 0.006 0.000 0.868 216 V CB 1.729 33.561 31.823 0.016 0.000 0.982 216 V HN 0.896 nan 8.190 nan 0.000 0.443 217 T N 6.514 121.121 114.554 0.089 0.000 2.840 217 T HA 0.568 4.918 4.350 -0.000 0.000 0.287 217 T C -0.556 174.168 174.700 0.041 0.000 0.991 217 T CA -0.322 61.839 62.100 0.101 0.000 0.964 217 T CB 0.868 69.754 68.868 0.029 0.000 0.954 217 T HN 0.342 nan 8.240 nan 0.000 0.438 218 L N 3.587 124.850 121.223 0.067 0.000 2.287 218 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 218 L C -0.177 176.514 176.870 -0.299 0.000 1.022 218 L CA -0.729 53.996 54.840 -0.191 0.000 0.814 218 L CB 1.268 43.157 42.059 -0.282 0.000 1.217 218 L HN 0.577 nan 8.230 nan 0.000 0.420 219 D N 3.563 123.776 120.400 -0.311 0.000 2.329 219 D HA 0.253 4.893 4.640 -0.000 0.000 0.232 219 D C -0.822 175.240 176.300 -0.398 0.000 1.088 219 D CA -0.271 53.566 54.000 -0.270 0.000 0.835 219 D CB 1.460 42.168 40.800 -0.154 0.000 1.078 219 D HN 0.226 nan 8.370 nan 0.000 0.495 220 Y N 0.775 120.751 120.300 -0.541 0.000 2.304 220 Y HA 0.191 4.741 4.550 -0.000 0.000 0.328 220 Y C 1.068 176.768 175.900 -0.333 0.000 1.123 220 Y CA -0.329 57.435 58.100 -0.560 0.000 1.218 220 Y CB 1.125 38.929 38.460 -1.094 0.000 1.207 220 Y HN 0.047 nan 8.280 nan 0.000 0.495 221 T N 3.659 118.202 114.554 -0.018 0.000 2.842 221 T HA 0.544 4.894 4.350 -0.000 0.000 0.308 221 T C -0.504 174.266 174.700 0.117 0.000 1.041 221 T CA -0.703 61.409 62.100 0.020 0.000 0.964 221 T CB 0.149 68.960 68.868 -0.096 0.000 0.972 221 T HN 0.326 nan 8.240 nan 0.000 0.460 222 V N 1.701 121.758 119.914 0.239 0.000 2.732 222 V HA 0.903 5.023 4.120 -0.000 0.000 0.310 222 V C 0.333 176.648 176.094 0.368 0.000 1.053 222 V CA -1.094 61.381 62.300 0.292 0.000 0.957 222 V CB 1.320 33.338 31.823 0.324 0.000 1.018 222 V HN 0.955 nan 8.190 nan 0.000 0.452 223 Q N 1.470 121.468 119.800 0.330 0.000 2.293 223 Q HA 0.759 5.099 4.340 -0.000 0.000 0.261 223 Q C -0.443 175.629 176.000 0.120 0.000 0.960 223 Q CA -0.141 55.812 55.803 0.251 0.000 0.882 223 Q CB 1.740 30.616 28.738 0.230 0.000 1.275 223 Q HN 1.450 nan 8.270 nan 0.000 0.445 224 V N -0.664 119.283 119.914 0.055 0.000 3.417 224 V HA 0.913 5.033 4.120 -0.000 0.000 0.297 224 V C -2.142 173.945 176.094 -0.011 0.000 1.271 224 V CA -1.576 60.745 62.300 0.035 0.000 1.012 224 V CB 0.260 32.113 31.823 0.050 0.000 1.241 224 V HN 0.806 nan 8.190 nan 0.000 0.477 235 F N 2.388 122.372 119.950 0.058 0.000 2.451 235 F HA 0.442 4.969 4.527 -0.000 0.000 0.367 235 F C 0.693 176.540 175.800 0.078 0.000 1.100 235 F CA -0.666 57.373 58.000 0.066 0.000 1.171 235 F CB 1.698 40.729 39.000 0.051 0.000 1.405 235 F HN 0.323 nan 8.300 nan 0.000 0.482 236 S N 3.109 118.994 115.700 0.309 0.000 2.565 236 S HA 0.504 4.974 4.470 -0.000 0.000 0.290 236 S C -0.243 174.513 174.600 0.259 0.000 1.150 236 S CA -0.895 57.449 58.200 0.241 0.000 1.058 236 S CB 1.376 64.701 63.200 0.209 0.000 1.032 236 S HN 0.369 nan 8.310 nan 0.000 0.510 237 K N 1.923 122.461 120.400 0.230 0.000 2.221 237 K HA 0.717 5.037 4.320 -0.000 0.000 0.243 237 K C -0.850 175.965 176.600 0.358 0.000 0.968 237 K CA -0.640 55.775 56.287 0.213 0.000 0.846 237 K CB 1.576 34.137 32.500 0.101 0.000 1.141 237 K HN 0.685 nan 8.250 nan 0.000 0.434 238 F N -1.721 118.300 119.950 0.118 0.000 2.713 238 F HA 0.564 5.091 4.527 -0.000 0.000 0.311 238 F C -1.332 174.564 175.800 0.160 0.000 1.141 238 F CA -1.329 56.730 58.000 0.099 0.000 0.939 238 F CB 1.654 40.707 39.000 0.087 0.000 1.325 238 F HN 0.473 nan 8.300 nan 0.000 0.453 239 R N 2.729 123.359 120.500 0.217 0.000 2.628 239 R HA 0.835 5.175 4.340 -0.000 0.000 0.288 239 R C -2.428 173.981 176.300 0.181 0.000 0.980 239 R CA -0.666 55.507 56.100 0.121 0.000 0.891 239 R CB 2.068 32.391 30.300 0.038 0.000 1.188 239 R HN 0.973 nan 8.270 nan 0.000 0.450 240 L N 1.848 123.212 121.223 0.236 0.000 2.354 240 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 240 L C -0.511 176.374 176.870 0.026 0.000 1.008 240 L CA -0.862 54.061 54.840 0.138 0.000 0.819 240 L CB 2.707 44.952 42.059 0.310 0.000 1.339 240 L HN 0.675 nan 8.230 nan 0.000 0.420 241 S N -0.071 115.478 115.700 -0.252 0.000 2.600 241 S HA 0.803 5.273 4.470 -0.000 0.000 0.300 241 S C -1.584 172.718 174.600 -0.497 0.000 1.087 241 S CA -0.464 57.625 58.200 -0.185 0.000 0.965 241 S CB 1.612 64.771 63.200 -0.068 0.000 1.089 241 S HN 0.314 nan 8.310 nan 0.000 0.496 242 Y N -0.004 120.339 120.300 0.072 0.000 2.562 242 Y HA 0.436 4.986 4.550 -0.000 0.000 0.345 242 Y C -0.992 174.844 175.900 -0.106 0.000 1.045 242 Y CA -1.013 57.124 58.100 0.061 0.000 1.028 242 Y CB 0.943 39.463 38.460 0.100 0.000 1.297 242 Y HN 0.671 nan 8.280 nan 0.000 0.463 243 Y N 5.324 125.551 120.300 -0.121 0.000 2.350 243 Y HA 0.424 4.974 4.550 -0.000 0.000 0.340 243 Y C -2.433 173.066 175.900 -0.668 0.000 1.006 243 Y CA -2.963 54.928 58.100 -0.349 0.000 1.166 243 Y CB 1.312 39.565 38.460 -0.346 0.000 1.168 243 Y HN 0.235 nan 8.280 nan 0.000 0.502 244 P HA 0.064 nan 4.420 nan 0.000 0.273 244 P C -1.137 175.737 177.300 -0.711 0.000 1.428 244 P CA 0.237 62.606 63.100 -1.218 0.000 0.995 244 P CB 0.083 31.327 31.700 -0.760 0.000 1.286 245 H N 2.444 121.383 119.070 -0.219 0.000 2.911 245 H HA 0.110 4.666 4.556 -0.000 0.000 0.273 245 H C 0.618 175.951 175.328 0.008 0.000 1.157 245 H CA -0.296 55.752 56.048 -0.001 0.000 1.402 245 H CB 0.158 29.882 29.762 -0.063 0.000 1.463 245 H HN 0.398 nan 8.280 nan 0.000 0.475 246 C N 3.425 122.808 119.300 0.138 0.000 2.665 246 C HA -0.123 4.337 4.460 -0.000 0.000 0.416 246 C C 2.411 177.470 174.990 0.115 0.000 1.305 246 C CA -0.306 58.798 59.018 0.143 0.000 1.903 246 C CB -0.190 27.611 27.740 0.102 0.000 2.704 246 C HN 0.797 nan 8.230 nan 0.000 0.629 247 L N 3.792 125.065 121.223 0.082 0.000 2.046 247 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 247 L C 2.419 179.329 176.870 0.066 0.000 1.077 247 L CA 2.464 57.301 54.840 -0.004 0.000 0.747 247 L CB -0.907 40.895 42.059 -0.428 0.000 0.896 247 L HN 0.838 nan 8.230 nan 0.000 0.432 248 A N -1.299 121.555 122.820 0.057 0.000 1.859 248 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 248 A C 2.531 180.168 177.584 0.088 0.000 1.198 248 A CA 2.398 54.481 52.037 0.076 0.000 0.629 248 A CB -1.475 17.564 19.000 0.064 0.000 0.830 248 A HN 0.545 nan 8.150 nan 0.000 0.446 249 S N -1.633 114.129 115.700 0.103 0.000 2.365 249 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 249 S C 1.827 176.470 174.600 0.073 0.000 1.039 249 S CA 1.946 60.214 58.200 0.112 0.000 1.033 249 S CB -0.571 62.737 63.200 0.179 0.000 0.887 249 S HN 0.538 nan 8.310 nan 0.000 0.447 250 F N 1.768 121.685 119.950 -0.055 0.000 2.134 250 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 250 F C 2.532 178.206 175.800 -0.209 0.000 1.097 250 F CA 1.971 59.833 58.000 -0.231 0.000 1.264 250 F CB -0.908 37.828 39.000 -0.441 0.000 1.001 250 F HN 0.198 nan 8.300 nan 0.000 0.479 251 T N 0.108 114.702 114.554 0.067 0.000 2.607 251 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 251 T C 1.905 176.534 174.700 -0.117 0.000 1.049 251 T CA 1.738 63.897 62.100 0.100 0.000 1.162 251 T CB -0.399 68.624 68.868 0.259 0.000 0.863 251 T HN 0.287 nan 8.240 nan 0.000 0.424 252 E N 0.769 120.922 120.200 -0.079 0.000 2.021 252 E HA -0.147 4.203 4.350 -0.000 0.000 0.200 252 E C 2.364 178.853 176.600 -0.185 0.000 1.015 252 E CA 1.347 57.690 56.400 -0.096 0.000 0.824 252 E CB -0.509 29.168 29.700 -0.039 0.000 0.762 252 E HN 0.441 nan 8.360 nan 0.000 0.454 253 L N 0.190 121.261 121.223 -0.253 0.000 1.991 253 L HA -0.261 4.079 4.340 -0.000 0.000 0.221 253 L C 2.790 179.401 176.870 -0.431 0.000 1.079 253 L CA 1.704 56.341 54.840 -0.340 0.000 0.778 253 L CB -0.882 40.915 42.059 -0.436 0.000 0.893 253 L HN 0.108 nan 8.230 nan 0.000 0.437 254 V N -0.501 119.009 119.914 -0.674 0.000 2.720 254 V HA -0.232 3.888 4.120 -0.000 0.000 0.256 254 V C 2.670 178.631 176.094 -0.222 0.000 1.082 254 V CA 1.586 63.560 62.300 -0.544 0.000 1.101 254 V CB -0.384 30.993 31.823 -0.744 0.000 0.693 254 V HN 0.366 nan 8.190 nan 0.000 0.479 255 R N -0.372 119.970 120.500 -0.264 0.000 2.052 255 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 255 R C 2.439 178.714 176.300 -0.043 0.000 1.145 255 R CA 1.280 57.251 56.100 -0.215 0.000 0.952 255 R CB -0.708 29.463 30.300 -0.215 0.000 0.847 255 R HN 0.522 nan 8.270 nan 0.000 0.431 256 A N 1.377 124.159 122.820 -0.064 0.000 2.009 256 A HA -0.258 4.062 4.320 -0.000 0.000 0.222 256 A C 2.298 179.886 177.584 0.007 0.000 1.175 256 A CA 1.971 53.992 52.037 -0.027 0.000 0.651 256 A CB -0.709 18.258 19.000 -0.055 0.000 0.815 256 A HN 0.492 nan 8.150 nan 0.000 0.459 257 A N -0.924 121.898 122.820 0.003 0.000 1.917 257 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 257 A C 1.441 179.021 177.584 -0.006 0.000 1.182 257 A CA 1.542 53.554 52.037 -0.042 0.000 0.633 257 A CB -0.705 18.209 19.000 -0.145 0.000 0.819 257 A HN 0.537 nan 8.150 nan 0.000 0.448 258 F N -0.176 119.718 119.950 -0.094 0.000 2.676 258 F HA 0.407 4.934 4.527 -0.000 0.000 0.300 258 F C 1.857 177.633 175.800 -0.041 0.000 1.160 258 F CA 0.012 57.979 58.000 -0.055 0.000 1.401 258 F CB -0.732 38.239 39.000 -0.048 0.000 1.037 258 F HN 0.437 nan 8.300 nan 0.000 0.522 259 G N 1.023 109.896 108.800 0.121 0.000 4.766 259 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.314 259 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.314 259 G C 1.311 176.241 174.900 0.051 0.000 1.427 259 G CA 0.267 45.406 45.100 0.064 0.000 1.024 259 G HN 0.824 nan 8.290 nan 0.000 0.754 260 G N -1.322 107.508 108.800 0.050 0.000 3.934 260 G HA2 0.586 4.546 3.960 -0.000 0.000 0.212 260 G HA3 0.586 4.546 3.960 -0.000 0.000 0.212 260 G C 0.555 175.445 174.900 -0.018 0.000 1.126 260 G CA 1.217 46.320 45.100 0.005 0.000 0.877 260 G HN 1.632 nan 8.290 nan 0.000 0.556 261 R N 0.426 120.941 120.500 0.026 0.000 2.612 261 R HA 0.591 4.931 4.340 -0.000 0.000 0.273 261 R C 0.172 176.450 176.300 -0.036 0.000 1.376 261 R CA 0.206 56.315 56.100 0.015 0.000 1.171 261 R CB -1.589 28.744 30.300 0.054 0.000 1.151 261 R HN 1.094 nan 8.270 nan 0.000 0.560 262 C N -0.031 119.204 119.300 -0.108 0.000 3.082 262 C HA 0.644 5.104 4.460 -0.000 0.000 0.324 262 C C -0.840 174.093 174.990 -0.095 0.000 1.210 262 C CA -1.427 57.464 59.018 -0.212 0.000 1.366 262 C CB 2.027 29.431 27.740 -0.560 0.000 1.756 262 C HN 0.750 nan 8.230 nan 0.000 0.485 263 Q N 1.299 121.064 119.800 -0.058 0.000 2.243 263 Q HA 0.446 4.786 4.340 -0.000 0.000 0.252 263 Q C -1.064 174.962 176.000 0.043 0.000 0.909 263 Q CA 0.119 55.929 55.803 0.012 0.000 0.922 263 Q CB 1.665 30.431 28.738 0.046 0.000 1.215 263 Q HN 0.923 nan 8.270 nan 0.000 0.427 264 H N 0.851 119.897 119.070 -0.041 0.000 3.078 264 H HA 0.337 4.893 4.556 -0.000 0.000 0.319 264 H C -1.315 174.032 175.328 0.031 0.000 0.995 264 H CA -0.515 55.521 56.048 -0.019 0.000 1.417 264 H CB 0.698 30.439 29.762 -0.036 0.000 1.598 264 H HN 0.677 nan 8.280 nan 0.000 0.515 265 S N 3.111 118.732 115.700 -0.132 0.000 2.677 265 S HA 0.731 5.201 4.470 -0.000 0.000 0.304 265 S C -0.842 173.582 174.600 -0.292 0.000 1.108 265 S CA -0.649 57.411 58.200 -0.234 0.000 0.944 265 S CB 1.963 65.147 63.200 -0.026 0.000 1.127 265 S HN 0.661 nan 8.310 nan 0.000 0.511 266 V N 1.971 121.739 119.914 -0.245 0.000 2.569 266 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 266 V C -1.356 174.703 176.094 -0.059 0.000 1.044 266 V CA -0.875 61.259 62.300 -0.276 0.000 0.874 266 V CB 1.084 32.594 31.823 -0.521 0.000 1.002 266 V HN 0.968 nan 8.190 nan 0.000 0.424 267 L N 6.322 127.520 121.223 -0.043 0.000 2.357 267 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 267 L C 1.594 178.443 176.870 -0.035 0.000 1.080 267 L CA 0.212 55.051 54.840 -0.002 0.000 0.803 267 L CB 1.519 43.546 42.059 -0.053 0.000 1.174 267 L HN 0.827 nan 8.230 nan 0.000 0.443 268 G N 1.171 109.988 108.800 0.028 0.000 2.434 268 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.150 268 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.150 268 G C -0.200 174.531 174.900 -0.283 0.000 1.744 268 G CA 0.020 45.111 45.100 -0.015 0.000 0.973 268 G HN 0.654 nan 8.290 nan 0.000 0.397 269 D N 0.202 120.449 120.400 -0.256 0.000 2.493 269 D HA 0.435 5.075 4.640 -0.000 0.000 0.235 269 D C 0.259 176.161 176.300 -0.663 0.000 1.117 269 D CA -0.343 53.273 54.000 -0.640 0.000 0.930 269 D CB 0.061 40.565 40.800 -0.493 0.000 1.010 269 D HN 0.378 nan 8.370 nan 0.000 0.514 270 F N -0.644 119.000 119.950 -0.511 0.000 2.552 270 F HA -0.350 4.177 4.527 -0.000 0.000 0.588 270 F C 0.995 176.602 175.800 -0.321 0.000 0.507 270 F CA 0.891 58.461 58.000 -0.716 0.000 1.012 270 F CB -0.837 37.782 39.000 -0.635 0.000 1.788 270 F HN 0.159 nan 8.300 nan 0.000 0.260 271 K N 1.929 122.315 120.400 -0.022 0.000 2.090 271 K HA 0.426 4.746 4.320 -0.000 0.000 0.249 271 K C -2.442 174.190 176.600 0.053 0.000 0.995 271 K CA -1.723 54.583 56.287 0.031 0.000 0.914 271 K CB 0.384 32.887 32.500 0.006 0.000 1.057 271 K HN -0.249 nan 8.250 nan 0.000 0.462 272 P HA -0.054 nan 4.420 nan 0.000 0.272 272 P C -1.408 175.985 177.300 0.155 0.000 1.254 272 P CA -0.021 63.140 63.100 0.102 0.000 0.795 272 P CB 0.260 32.005 31.700 0.074 0.000 1.022 273 Y N -0.886 119.427 120.300 0.022 0.000 2.332 273 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 273 Y C -0.325 175.594 175.900 0.033 0.000 0.978 273 Y CA -0.769 57.359 58.100 0.048 0.000 1.205 273 Y CB 0.204 38.720 38.460 0.094 0.000 1.131 273 Y HN 0.201 nan 8.280 nan 0.000 0.462 274 K N 7.409 127.542 120.400 -0.444 0.000 2.281 274 K HA 0.540 4.860 4.320 -0.000 0.000 0.272 274 K C -3.144 173.077 176.600 -0.631 0.000 1.048 274 K CA -2.111 53.946 56.287 -0.383 0.000 0.898 274 K CB 0.089 32.483 32.500 -0.178 0.000 1.128 274 K HN 0.551 nan 8.250 nan 0.000 0.460 275 P HA 0.158 nan 4.420 nan 0.000 0.262 275 P C 0.803 177.999 177.300 -0.174 0.000 1.199 275 P CA 1.520 64.420 63.100 -0.334 0.000 0.763 275 P CB 0.698 32.387 31.700 -0.017 0.000 0.790 276 G N 1.899 110.625 108.800 -0.122 0.000 2.159 276 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.227 276 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.227 276 G C 0.129 174.990 174.900 -0.065 0.000 0.986 276 G CA 0.027 45.094 45.100 -0.055 0.000 0.651 276 G HN 0.816 nan 8.290 nan 0.000 0.523 277 Q N 0.065 119.793 119.800 -0.120 0.000 2.394 277 Q HA 0.680 5.020 4.340 -0.000 0.000 0.248 277 Q C 1.585 177.581 176.000 -0.007 0.000 0.992 277 Q CA 0.434 56.194 55.803 -0.072 0.000 0.888 277 Q CB 1.287 29.960 28.738 -0.109 0.000 1.257 277 Q HN 0.843 nan 8.270 nan 0.000 0.462 278 A N 3.349 126.182 122.820 0.022 0.000 1.883 278 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 278 A C 0.693 178.326 177.584 0.083 0.000 1.186 278 A CA 1.078 53.143 52.037 0.046 0.000 0.624 278 A CB -0.758 18.269 19.000 0.046 0.000 0.822 278 A HN 0.808 nan 8.150 nan 0.000 0.444 279 Y N 0.822 121.100 120.300 -0.037 0.000 2.544 279 Y HA 0.357 4.907 4.550 -0.000 0.000 0.330 279 Y C -0.231 175.644 175.900 -0.042 0.000 1.136 279 Y CA -0.706 57.363 58.100 -0.051 0.000 1.417 279 Y CB 0.545 38.968 38.460 -0.060 0.000 1.229 279 Y HN 0.017 nan 8.280 nan 0.000 0.532 280 V N 9.594 129.093 119.914 -0.692 0.000 2.348 280 V HA 0.289 4.409 4.120 -0.000 0.000 0.270 280 V C -2.011 173.367 176.094 -1.193 0.000 1.037 280 V CA -1.882 59.992 62.300 -0.710 0.000 0.872 280 V CB 0.499 31.982 31.823 -0.566 0.000 1.002 280 V HN 0.712 nan 8.190 nan 0.000 0.464 281 P HA 0.182 nan 4.420 nan 0.000 0.275 281 P C 0.487 177.278 177.300 -0.848 0.000 1.228 281 P CA -0.234 62.301 63.100 -0.941 0.000 0.786 281 P CB 1.480 32.669 31.700 -0.852 0.000 0.927 282 C N 1.375 120.289 119.300 -0.644 0.000 2.492 282 C HA 0.068 4.528 4.460 -0.000 0.000 0.279 282 C C 0.823 175.387 174.990 -0.710 0.000 1.335 282 C CA 0.793 59.470 59.018 -0.567 0.000 1.734 282 C CB -1.110 26.433 27.740 -0.329 0.000 2.027 282 C HN 0.503 nan 8.230 nan 0.000 0.496 283 Y N -1.773 118.095 120.300 -0.719 0.000 2.524 283 Y HA 0.572 5.122 4.550 -0.000 0.000 0.344 283 Y C -0.449 174.894 175.900 -0.929 0.000 1.012 283 Y CA -1.095 56.590 58.100 -0.692 0.000 1.068 283 Y CB 0.720 38.851 38.460 -0.549 0.000 1.249 283 Y HN -0.064 nan 8.280 nan 0.000 0.468 284 F N 2.915 122.584 119.950 -0.469 0.000 2.426 284 F HA 0.541 5.067 4.527 -0.000 0.000 0.348 284 F C -0.286 175.307 175.800 -0.346 0.000 1.124 284 F CA -0.936 56.748 58.000 -0.527 0.000 1.008 284 F CB 0.945 39.517 39.000 -0.713 0.000 1.139 284 F HN 0.120 nan 8.300 nan 0.000 0.452 285 I N 3.551 124.085 120.570 -0.059 0.000 2.359 285 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 285 I C -0.783 175.401 176.117 0.112 0.000 0.987 285 I CA -0.773 60.576 61.300 0.082 0.000 1.225 285 I CB 1.285 39.289 38.000 0.006 0.000 1.366 285 I HN 0.509 nan 8.210 nan 0.000 0.466 286 H N 4.477 123.692 119.070 0.241 0.000 2.581 286 H HA 0.395 4.951 4.556 -0.000 0.000 0.308 286 H C -0.686 174.823 175.328 0.302 0.000 1.040 286 H CA -0.380 55.856 56.048 0.313 0.000 1.231 286 H CB 1.493 31.514 29.762 0.432 0.000 1.396 286 H HN 0.239 nan 8.280 nan 0.000 0.467 287 V N 5.826 125.942 119.914 0.336 0.000 2.350 287 V HA 0.233 4.353 4.120 -0.000 0.000 0.276 287 V C -0.275 175.961 176.094 0.238 0.000 1.028 287 V CA -0.598 61.864 62.300 0.269 0.000 0.860 287 V CB 0.569 32.531 31.823 0.232 0.000 0.990 287 V HN 0.488 nan 8.190 nan 0.000 0.453 288 L N 5.407 126.746 121.223 0.194 0.000 2.341 288 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 288 L C -0.078 176.822 176.870 0.049 0.000 1.005 288 L CA -0.003 54.889 54.840 0.086 0.000 0.818 288 L CB 1.792 43.842 42.059 -0.015 0.000 1.259 288 L HN 0.558 nan 8.230 nan 0.000 0.418 289 K N 1.926 122.320 120.400 -0.011 0.000 2.306 289 K HA 0.610 4.930 4.320 -0.000 0.000 0.236 289 K C -0.482 176.118 176.600 0.000 0.000 1.013 289 K CA -0.767 55.539 56.287 0.032 0.000 0.857 289 K CB 1.760 34.294 32.500 0.057 0.000 1.214 289 K HN 0.461 nan 8.250 nan 0.000 0.449 290 K N -0.352 120.095 120.400 0.078 0.000 2.220 290 K HA 0.237 4.557 4.320 -0.000 0.000 0.265 290 K C 0.324 176.962 176.600 0.063 0.000 0.988 290 K CA -0.607 55.737 56.287 0.094 0.000 1.369 290 K CB 0.639 33.248 32.500 0.182 0.000 2.234 290 K HN 0.550 nan 8.250 nan 0.000 0.900 291 T N -0.447 114.156 114.554 0.082 0.000 2.849 291 T HA 0.467 4.817 4.350 -0.000 0.000 0.272 291 T C -0.780 173.953 174.700 0.055 0.000 1.046 291 T CA 0.924 63.061 62.100 0.062 0.000 0.983 291 T CB 0.401 69.309 68.868 0.067 0.000 1.721 291 T HN 0.813 nan 8.240 nan 0.000 0.594 292 D N 0.000 120.428 120.400 0.046 0.000 6.856 292 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 292 D CA 0.000 54.023 54.000 0.038 0.000 0.868 292 D CB 0.000 40.825 40.800 0.041 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683